1-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-N-[4-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxamide

C25H39BFN3O5 — CID 70332006

IUPAC1-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-N-[4-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxamide
SMILESCOCCCC(NC(=O)C1CCCN1C(=O)[C@H](N)Cc1ccc(F)cc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C25H39BFN3O5/c1-24(2)25(3,4)35-26(34-24)21(9-7-15-33-5)29-22(31)20-8-6-14-30(20)23(32)19(28)16-17-10-12-18(27)13-11-17/h10-13,19-21H,6-9,14-16,28H2,1-5H3,(H,29,31)/t19-,20?,21?/m1/s1
InChIKeyQQRDESNUOWSPQQ-QNGMFEMESA-N
MW491.41 g/mol
LogP2.23
Rot. Bonds10

About 1-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-N-[4-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxamide

1-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-N-[4-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxamide (PubChem CID 70332006) has the molecular formula C25H39BFN3O5 and a molecular weight of 491.41 g/mol. Its IUPAC name is 1-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-N-[4-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-N-[4-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxamide
PubChem CID70332006
Molecular FormulaC25H39BFN3O5
Molecular Weight491.41 g/mol
Exact Mass491.30
IUPAC Name1-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-N-[4-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxamide
SMILESCOCCCC(NC(=O)C1CCCN1C(=O)[C@H](N)Cc1ccc(F)cc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C25H39BFN3O5/c1-24(2)25(3,4)35-26(34-24)21(9-7-15-33-5)29-22(31)20-8-6-14-30(20)23(32)19(28)16-17-10-12-18(27)13-11-17/h10-13,19-21H,6-9,14-16,28H2,1-5H3,(H,29,31)/t19-,20?,21?/m1/s1
InChIKeyQQRDESNUOWSPQQ-QNGMFEMESA-N
XLogP2.23
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.41
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-N-[4-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-N-[4-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxamide (CID 70332006) is 1-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-N-[4-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-N-[4-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-N-[4-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxamide is COCCCC(NC(=O)C1CCCN1C(=O)[C@H](N)Cc1ccc(F)cc1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 1-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-N-[4-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxamide?
The InChIKey is QQRDESNUOWSPQQ-QNGMFEMESA-N. The full InChI is InChI=1S/C25H39BFN3O5/c1-24(2)25(3,4)35-26(34-24)21(9-7-15-33-5)29-22(31)20-8-6-14-30(20)23(32)19(28)16-17-10-12-18(27)13-11-17/h10-13,19-21H,6-9,14-16,28H2,1-5H3,(H,29,31)/t19-,20?,21?/m1/s1.
What are the key properties of 1-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-N-[4-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxamide?
1-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-N-[4-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxamide has a molecular weight of 491.41 g/mol, XLogP of 2.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-N-[4-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70332006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).