(1S,4R,5R)-2-[(1S,4R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-5-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid

C17H24N2O5 — CID 170904715

IUPAC(1S,4R,5R)-2-[(1S,4R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-5-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H]2C(=O)N1C[C@@H]2C[C@H]1[C@@H]2C(=O)O
InChIInChI=1S/C17H24N2O5/c1-17(2,3)24-16(23)19-7-8-4-10(19)12(8)14(20)18-6-9-5-11(18)13(9)15(21)22/h8-13H,4-7H2,1-3H3,(H,21,22)/t8-,9-,10-,11-,12+,13+/m0/s1
InChIKeyGUSMESOGFVNCTE-MCDVFOBDSA-N
MW336.39 g/mol
LogP1.17
Rot. Bonds2

About (1S,4R,5R)-2-[(1S,4R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-5-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid

(1S,4R,5R)-2-[(1S,4R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-5-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid (PubChem CID 170904715) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is (1S,4R,5R)-2-[(1S,4R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-5-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,5R)-2-[(1S,4R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-5-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid
PubChem CID170904715
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name(1S,4R,5R)-2-[(1S,4R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-5-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H]2C(=O)N1C[C@@H]2C[C@H]1[C@@H]2C(=O)O
InChIInChI=1S/C17H24N2O5/c1-17(2,3)24-16(23)19-7-8-4-10(19)12(8)14(20)18-6-9-5-11(18)13(9)15(21)22/h8-13H,4-7H2,1-3H3,(H,21,22)/t8-,9-,10-,11-,12+,13+/m0/s1
InChIKeyGUSMESOGFVNCTE-MCDVFOBDSA-N
XLogP1.17
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,4R,5R)-2-[(1S,4R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-5-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-O-tert-butyl 5-O-methyl (1R,4S,5R)-2-azabicyclo[2.1.1]hexane-2,5-dicarboxylate
CID 130883440
tert-butyl (1S,4S)-5-hydroxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 155891978
tert-butyl (4R)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 131091392
tert-butyl 3-hydroxy-6-azabicyclo[3.2.0]heptane-6-carboxylate
CID 58739344
tert-butyl 4-amino-2-azabicyclo[4.1.0]heptane-2-carboxylate
CID 117045380
tert-butyl 5-(aminomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 130003267
(1S,2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 122533004
(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-4-carboxylic acid
CID 124710107
(1R,5S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxylic acid
CID 23532193
tert-butyl (1S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 53306128
tert-butyl (1S,4R)-5-[1-(hydroxymethyl)cyclopropyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 164663887
(1R,4R,6R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-6-carboxylic acid
CID 90413111

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-2-[(1S,4R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-5-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid?
The IUPAC name of (1S,4R,5R)-2-[(1S,4R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-5-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid (CID 170904715) is (1S,4R,5R)-2-[(1S,4R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-5-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid.
What is the SMILES notation for (1S,4R,5R)-2-[(1S,4R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-5-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid?
The canonical SMILES for (1S,4R,5R)-2-[(1S,4R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-5-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H]2C(=O)N1C[C@@H]2C[C@H]1[C@@H]2C(=O)O.
What is the InChIKey of (1S,4R,5R)-2-[(1S,4R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-5-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid?
The InChIKey is GUSMESOGFVNCTE-MCDVFOBDSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-17(2,3)24-16(23)19-7-8-4-10(19)12(8)14(20)18-6-9-5-11(18)13(9)15(21)22/h8-13H,4-7H2,1-3H3,(H,21,22)/t8-,9-,10-,11-,12+,13+/m0/s1.
What are the key properties of (1S,4R,5R)-2-[(1S,4R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-5-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid?
(1S,4R,5R)-2-[(1S,4R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-5-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid has a molecular weight of 336.39 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-2-[(1S,4R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-5-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid is sourced from PubChem (CID 170904715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).