(1S,2S,3S,4R)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C18H23NO4 — CID 11921975

IUPAC(1S,2S,3S,4R)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1ccc([C@@H](C)NC(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)O)cc1
InChIInChI=1S/C18H23NO4/c1-10(11-5-7-14(23-2)8-6-11)19-17(20)15-12-3-4-13(9-12)16(15)18(21)22/h5-8,10,12-13,15-16H,3-4,9H2,1-2H3,(H,19,20)(H,21,22)/t10-,12-,13+,15+,16+/m1/s1
InChIKeyWSYPDCZGUZHFBG-BBJCOLAGSA-N
MW317.38 g/mol
LogP2.62
Rot. Bonds5

About (1S,2S,3S,4R)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2S,3S,4R)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 11921975) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4R)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID11921975
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name(1S,2S,3S,4R)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1ccc([C@@H](C)NC(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)O)cc1
InChIInChI=1S/C18H23NO4/c1-10(11-5-7-14(23-2)8-6-11)19-17(20)15-12-3-4-13(9-12)16(15)18(21)22/h5-8,10,12-13,15-16H,3-4,9H2,1-2H3,(H,19,20)(H,21,22)/t10-,12-,13+,15+,16+/m1/s1
InChIKeyWSYPDCZGUZHFBG-BBJCOLAGSA-N
XLogP2.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2S,3R,4S)-3-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557962
(1S,2S,3R,4R)-3-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27510435
(1S,2S,3S,4S)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124718039
5-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]oxolane-2-carboxylic acid
CID 102688760
2-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103979010
(2S,3R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 27492443
trans-(1S,2S)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 27450158
(1S,2S,3R,4R)-3-[[(1R)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 11922437
6-[1-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 17262888
(1S,2S,3S,4S)-3-[(2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 6593087
3-amino-N-(1-phenylethyl)bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119669695
N-[1-(4-methoxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119280185

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3S,4R)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 11921975) is (1S,2S,3S,4R)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4R)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4R)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is COc1ccc([C@@H](C)NC(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)O)cc1.
What is the InChIKey of (1S,2S,3S,4R)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is WSYPDCZGUZHFBG-BBJCOLAGSA-N. The full InChI is InChI=1S/C18H23NO4/c1-10(11-5-7-14(23-2)8-6-11)19-17(20)15-12-3-4-13(9-12)16(15)18(21)22/h5-8,10,12-13,15-16H,3-4,9H2,1-2H3,(H,19,20)(H,21,22)/t10-,12-,13+,15+,16+/m1/s1.
What are the key properties of (1S,2S,3S,4R)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3S,4R)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 317.38 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 11921975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).