4-[[(1S,2R,3R,6S,7S)-2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl]amino]butanoic acid

C14H22N2O4 — CID 129468611

IUPAC4-[[(1S,2R,3R,6S,7S)-2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl]amino]butanoic acid
SMILESCO[C@@H]1[C@H]2C[C@@H]3CN(C(=O)NCCCC(=O)O)[C@@H]1[C@H]3C2
InChIInChI=1S/C14H22N2O4/c1-20-13-8-5-9-7-16(12(13)10(9)6-8)14(19)15-4-2-3-11(17)18/h8-10,12-13H,2-7H2,1H3,(H,15,19)(H,17,18)/t8-,9+,10-,12+,13+/m0/s1
InChIKeyBTGITGQEFPIWNR-BSFRTMCYSA-N
MW282.34 g/mol
LogP0.92
Rot. Bonds5

About 4-[[(1S,2R,3R,6S,7S)-2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl]amino]butanoic acid

4-[[(1S,2R,3R,6S,7S)-2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl]amino]butanoic acid (PubChem CID 129468611) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[[(1S,2R,3R,6S,7S)-2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(1S,2R,3R,6S,7S)-2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl]amino]butanoic acid
PubChem CID129468611
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name4-[[(1S,2R,3R,6S,7S)-2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl]amino]butanoic acid
SMILESCO[C@@H]1[C@H]2C[C@@H]3CN(C(=O)NCCCC(=O)O)[C@@H]1[C@H]3C2
InChIInChI=1S/C14H22N2O4/c1-20-13-8-5-9-7-16(12(13)10(9)6-8)14(19)15-4-2-3-11(17)18/h8-10,12-13H,2-7H2,1H3,(H,15,19)(H,17,18)/t8-,9+,10-,12+,13+/m0/s1
InChIKeyBTGITGQEFPIWNR-BSFRTMCYSA-N
XLogP0.92
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2R,3R,6S,7S)-2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[(1S,2R,3R,6S,7S)-2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl]amino]butanoic acid (CID 129468611) is 4-[[(1S,2R,3R,6S,7S)-2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(1S,2R,3R,6S,7S)-2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[(1S,2R,3R,6S,7S)-2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl]amino]butanoic acid is CO[C@@H]1[C@H]2C[C@@H]3CN(C(=O)NCCCC(=O)O)[C@@H]1[C@H]3C2.
What is the InChIKey of 4-[[(1S,2R,3R,6S,7S)-2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl]amino]butanoic acid?
The InChIKey is BTGITGQEFPIWNR-BSFRTMCYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-20-13-8-5-9-7-16(12(13)10(9)6-8)14(19)15-4-2-3-11(17)18/h8-10,12-13H,2-7H2,1H3,(H,15,19)(H,17,18)/t8-,9+,10-,12+,13+/m0/s1.
What are the key properties of 4-[[(1S,2R,3R,6S,7S)-2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl]amino]butanoic acid?
4-[[(1S,2R,3R,6S,7S)-2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl]amino]butanoic acid has a molecular weight of 282.34 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2R,3R,6S,7S)-2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 129468611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).