(1S,2S,3S,4S)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C18H23NO5 — CID 18557910

IUPAC(1S,2S,3S,4S)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1ccc(CNC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)cc1OC
InChIInChI=1S/C18H23NO5/c1-23-13-6-3-10(7-14(13)24-2)9-19-17(20)15-11-4-5-12(8-11)16(15)18(21)22/h3,6-7,11-12,15-16H,4-5,8-9H2,1-2H3,(H,19,20)(H,21,22)/t11-,12-,15-,16-/m0/s1
InChIKeyABUSQQFGRLHBSD-APYUEPQZSA-N
MW333.38 g/mol
LogP2.07
Rot. Bonds6

About (1S,2S,3S,4S)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2S,3S,4S)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 18557910) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is (1S,2S,3S,4S)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4S)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID18557910
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name(1S,2S,3S,4S)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1ccc(CNC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)cc1OC
InChIInChI=1S/C18H23NO5/c1-23-13-6-3-10(7-14(13)24-2)9-19-17(20)15-11-4-5-12(8-11)16(15)18(21)22/h3,6-7,11-12,15-16H,4-5,8-9H2,1-2H3,(H,19,20)(H,21,22)/t11-,12-,15-,16-/m0/s1
InChIKeyABUSQQFGRLHBSD-APYUEPQZSA-N
XLogP2.07
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2S,3S,4S)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

(1S,2S,3S,4R)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 11922455
3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6470067
3-amino-N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119774714
3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 6470275
N-[(3,4-dimethoxyphenyl)methyl]-2-iodocyclopropane-1-carboxamide
CID 78158837
1-N-[(3,4-dimethoxyphenyl)methyl]-2-N-propylcyclopropane-1,2-dicarboxamide
CID 109130474
4-N-cyclopropyl-1-N-[(3,4-dimethoxyphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109144703
2-[(3-methoxy-4-methylphenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975519
trans-(1S,2S)-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6957823
2-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975161
1-N-cyclohexyl-2-N-[(3,4-dimethoxyphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109132413
1-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62097486

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3S,4S)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 18557910) is (1S,2S,3S,4S)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4S)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4S)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is COc1ccc(CNC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)cc1OC.
What is the InChIKey of (1S,2S,3S,4S)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is ABUSQQFGRLHBSD-APYUEPQZSA-N. The full InChI is InChI=1S/C18H23NO5/c1-23-13-6-3-10(7-14(13)24-2)9-19-17(20)15-11-4-5-12(8-11)16(15)18(21)22/h3,6-7,11-12,15-16H,4-5,8-9H2,1-2H3,(H,19,20)(H,21,22)/t11-,12-,15-,16-/m0/s1.
What are the key properties of (1S,2S,3S,4S)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3S,4S)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 333.38 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 18557910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).