1-amino-3,3-difluorocyclobutane-1-carboxylic acid;(1-amino-3,3-difluorocyclobutyl)methanol;bis(3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide);2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid

C71H72F14N10O15 — CID 161481048

About 1-amino-3,3-difluorocyclobutane-1-carboxylic acid;(1-amino-3,3-difluorocyclobutyl)methanol;bis(3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide);2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid

1-amino-3,3-difluorocyclobutane-1-carboxylic acid;(1-amino-3,3-difluorocyclobutyl)methanol;bis(3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide);2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid (PubChem CID 161481048) has the molecular formula C71H72F14N10O15 and a molecular weight of 1571.38 g/mol. Its IUPAC name is 1-amino-3,3-difluorocyclobutane-1-carboxylic acid;(1-amino-3,3-difluorocyclobutyl)methanol;bis(3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide);2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 1-amino-3,3-difluorocyclobutane-1-carboxylic acid;(1-amino-3,3-difluorocyclobutyl)methanol;bis(3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide);2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid
• PubChem CID: 161481048
• Molecular Formula: C71H72F14N10O15
• Molecular Weight: 1571.38 g/mol
• Exact Mass: 1570.50
• IUPAC Name: 1-amino-3,3-difluorocyclobutane-1-carboxylic acid;(1-amino-3,3-difluorocyclobutyl)methanol;bis(3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide);2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid
• SMILES: Cc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(=O)C(=O)NC1(CO)CC(F)(F)C1)CCC2.Cc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(=O)C(=O)NC1(CO)CC(F)(F)C1)CCC2.Cc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(=O)C(=O)O)CCC2.NC1(C(=O)O)CC(F)(F)C1.NC1(CO)CC(F)(F)C1
• InChI: InChI=1S/2C22H21F4N3O4.C17H14F2N2O4.C5H7F2NO2.C5H9F2NO/c2*1-11-16(19(32)27-12-4-5-13(23)14(24)7-12)15-3-2-6-29(15)17(11)18(31)20(33)28-21(10-30)8-22(25,26)9-21;1-8-13(16(23)20-9-4-5-10(18)11(19)7-9)12-3-2-6-21(12)14(8)15(22)17(24)25;6-5(7)1-4(8,2-5)3(9)10;6-5(7)1-4(8,2-5)3-9/h2*4-5,7,30H,2-3,6,8-10H2,1H3,(H,27,32)(H,28,33);4-5,7H,2-3,6H2,1H3,(H,20,23)(H,24,25);1-2,8H2,(H,9,10);9H,1-3,8H2
• InChIKey: WEIXHGWHYMKPMI-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 398.83 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1571.38
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-amino-3,3-difluorocyclobutane-1-carboxylic acid;(1-amino-3,3-difluorocyclobutyl)methanol;bis(3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide);2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid?

The IUPAC name of 1-amino-3,3-difluorocyclobutane-1-carboxylic acid;(1-amino-3,3-difluorocyclobutyl)methanol;bis(3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide);2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid (CID 161481048) is 1-amino-3,3-difluorocyclobutane-1-carboxylic acid;(1-amino-3,3-difluorocyclobutyl)methanol;bis(3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide);2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid.

What is the SMILES notation for 1-amino-3,3-difluorocyclobutane-1-carboxylic acid;(1-amino-3,3-difluorocyclobutyl)methanol;bis(3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide);2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid?

The canonical SMILES for 1-amino-3,3-difluorocyclobutane-1-carboxylic acid;(1-amino-3,3-difluorocyclobutyl)methanol;bis(3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide);2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid is Cc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(=O)C(=O)NC1(CO)CC(F)(F)C1)CCC2.Cc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(=O)C(=O)NC1(CO)CC(F)(F)C1)CCC2.Cc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(=O)C(=O)O)CCC2.NC1(C(=O)O)CC(F)(F)C1.NC1(CO)CC(F)(F)C1.

What is the InChIKey of 1-amino-3,3-difluorocyclobutane-1-carboxylic acid;(1-amino-3,3-difluorocyclobutyl)methanol;bis(3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide);2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid?

The InChIKey is WEIXHGWHYMKPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H21F4N3O4.C17H14F2N2O4.C5H7F2NO2.C5H9F2NO/c2*1-11-16(19(32)27-12-4-5-13(23)14(24)7-12)15-3-2-6-29(15)17(11)18(31)20(33)28-21(10-30)8-22(25,26)9-21;1-8-13(16(23)20-9-4-5-10(18)11(19)7-9)12-3-2-6-21(12)14(8)15(22)17(24)25;6-5(7)1-4(8,2-5)3(9)10;6-5(7)1-4(8,2-5)3-9/h2*4-5,7,30H,2-3,6,8-10H2,1H3,(H,27,32)(H,28,33);4-5,7H,2-3,6H2,1H3,(H,20,23)(H,24,25);1-2,8H2,(H,9,10);9H,1-3,8H2.

What are the key properties of 1-amino-3,3-difluorocyclobutane-1-carboxylic acid;(1-amino-3,3-difluorocyclobutyl)methanol;bis(3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide);2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid?

1-amino-3,3-difluorocyclobutane-1-carboxylic acid;(1-amino-3,3-difluorocyclobutyl)methanol;bis(3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide);2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid has a molecular weight of 1571.38 g/mol, XLogP of 8.31, 18 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-3,3-difluorocyclobutane-1-carboxylic acid;(1-amino-3,3-difluorocyclobutyl)methanol;bis(3-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide);2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 161481048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).