(4aR,8aS)-6-[[2-(carboxymethoxy)phenyl]methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid

C18H24N2O5 — CID 133114981

IUPAC(4aR,8aS)-6-[[2-(carboxymethoxy)phenyl]methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
SMILESO=C(O)COc1ccccc1CN1CC[C@@H]2NCCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H24N2O5/c21-16(22)11-25-14-5-2-1-4-13(14)10-20-9-6-15-18(12-20,17(23)24)7-3-8-19-15/h1-2,4-5,15,19H,3,6-12H2,(H,21,22)(H,23,24)/t15-,18+/m0/s1
InChIKeyOAGVFHWKQLVKPF-MAUKXSAKSA-N
MW348.40 g/mol
LogP1.18
Rot. Bonds6

About (4aR,8aS)-6-[[2-(carboxymethoxy)phenyl]methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid

(4aR,8aS)-6-[[2-(carboxymethoxy)phenyl]methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid (PubChem CID 133114981) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is (4aR,8aS)-6-[[2-(carboxymethoxy)phenyl]methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aR,8aS)-6-[[2-(carboxymethoxy)phenyl]methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
PubChem CID133114981
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name(4aR,8aS)-6-[[2-(carboxymethoxy)phenyl]methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
SMILESO=C(O)COc1ccccc1CN1CC[C@@H]2NCCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H24N2O5/c21-16(22)11-25-14-5-2-1-4-13(14)10-20-9-6-15-18(12-20,17(23)24)7-3-8-19-15/h1-2,4-5,15,19H,3,6-12H2,(H,21,22)(H,23,24)/t15-,18+/m0/s1
InChIKeyOAGVFHWKQLVKPF-MAUKXSAKSA-N
XLogP1.18
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[[2-(carboxymethoxy)phenyl]methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aR,8aS)-6-[[2-(carboxymethoxy)phenyl]methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid (CID 133114981) is (4aR,8aS)-6-[[2-(carboxymethoxy)phenyl]methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid.
What is the SMILES notation for (4aR,8aS)-6-[[2-(carboxymethoxy)phenyl]methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aR,8aS)-6-[[2-(carboxymethoxy)phenyl]methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid is O=C(O)COc1ccccc1CN1CC[C@@H]2NCCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (4aR,8aS)-6-[[2-(carboxymethoxy)phenyl]methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The InChIKey is OAGVFHWKQLVKPF-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H24N2O5/c21-16(22)11-25-14-5-2-1-4-13(14)10-20-9-6-15-18(12-20,17(23)24)7-3-8-19-15/h1-2,4-5,15,19H,3,6-12H2,(H,21,22)(H,23,24)/t15-,18+/m0/s1.
What are the key properties of (4aR,8aS)-6-[[2-(carboxymethoxy)phenyl]methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
(4aR,8aS)-6-[[2-(carboxymethoxy)phenyl]methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 1.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[[2-(carboxymethoxy)phenyl]methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 133114981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).