(1R,3R,5R)-2-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

C13H20N2O6 — CID 118305256

IUPAC(1R,3R,5R)-2-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H](C(=O)O)C[C@H]2C[C@H]21)[C@H](C)OC
InChIInChI=1S/C13H20N2O6/c1-6(20-2)10(14-13(19)21-3)11(16)15-8-4-7(8)5-9(15)12(17)18/h6-10H,4-5H2,1-3H3,(H,14,19)(H,17,18)/t6-,7+,8+,9+,10-/m0/s1
InChIKeyFDWGCWAUFHWIHN-CHHOWFRJSA-N
MW300.31 g/mol
LogP-0.18
Rot. Bonds5

About (1R,3R,5R)-2-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

(1R,3R,5R)-2-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 118305256) has the molecular formula C13H20N2O6 and a molecular weight of 300.31 g/mol. Its IUPAC name is (1R,3R,5R)-2-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3R,5R)-2-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID118305256
Molecular FormulaC13H20N2O6
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Name(1R,3R,5R)-2-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H](C(=O)O)C[C@H]2C[C@H]21)[C@H](C)OC
InChIInChI=1S/C13H20N2O6/c1-6(20-2)10(14-13(19)21-3)11(16)15-8-4-7(8)5-9(15)12(17)18/h6-10H,4-5H2,1-3H3,(H,14,19)(H,17,18)/t6-,7+,8+,9+,10-/m0/s1
InChIKeyFDWGCWAUFHWIHN-CHHOWFRJSA-N
XLogP-0.18
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,3R,5R)-2-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid with MolForge

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Related Compounds

(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 129094814
methyl N-[(2S,3S)-1-[(2R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 90196526
methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,5R)-3-propan-2-yl-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate
CID 58185298
methyl N-[(2S,3S)-2-methoxy-4-oxopentan-3-yl]carbamate
CID 87502135
(1R,3S,5R)-2-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 91407589
(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 90137543
(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 123195717
(1R,3S,5R)-2-[(2R)-2-hydroxy-3-(1-methylcyclopropyl)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 90903397
methyl N-[(2S,3R)-1-(2-formylpyrrolidin-1-yl)-3-methoxy-1-oxobutan-2-yl]carbamate
CID 155093843
methyl (3S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azaspiro[4.4]nonane-3-carboxylate
CID 130396900
methyl N-[(2S)-3-methyl-1-oxo-1-(2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)butan-2-yl]carbamate
CID 67989788
methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-(phenylcarbamoyl)pyrrolidin-1-yl]butan-2-yl]carbamate
CID 118890438

Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R)-2-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of (1R,3R,5R)-2-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 118305256) is (1R,3R,5R)-2-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for (1R,3R,5R)-2-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for (1R,3R,5R)-2-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is COC(=O)N[C@H](C(=O)N1[C@@H](C(=O)O)C[C@H]2C[C@H]21)[C@H](C)OC.
What is the InChIKey of (1R,3R,5R)-2-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is FDWGCWAUFHWIHN-CHHOWFRJSA-N. The full InChI is InChI=1S/C13H20N2O6/c1-6(20-2)10(14-13(19)21-3)11(16)15-8-4-7(8)5-9(15)12(17)18/h6-10H,4-5H2,1-3H3,(H,14,19)(H,17,18)/t6-,7+,8+,9+,10-/m0/s1.
What are the key properties of (1R,3R,5R)-2-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
(1R,3R,5R)-2-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 300.31 g/mol, XLogP of -0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5R)-2-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 118305256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).