(1R,2S,3S,4R)-3-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C20H25NO3 — CID 98310901

IUPAC(1R,2S,3S,4R)-3-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)c1ccc([C@@H](C)NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C20H25NO3/c1-11(2)13-4-6-14(7-5-13)12(3)21-19(22)17-15-8-9-16(10-15)18(17)20(23)24/h4-9,11-12,15-18H,10H2,1-3H3,(H,21,22)(H,23,24)/t12-,15+,16+,17+,18+/m1/s1
InChIKeyIHOSISOMFHBAFK-QNHTTWNFSA-N
MW327.42 g/mol
LogP3.51
Rot. Bonds5

About (1R,2S,3S,4R)-3-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3S,4R)-3-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98310901) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98310901
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name(1R,2S,3S,4R)-3-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)c1ccc([C@@H](C)NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C20H25NO3/c1-11(2)13-4-6-14(7-5-13)12(3)21-19(22)17-15-8-9-16(10-15)18(17)20(23)24/h4-9,11-12,15-18H,10H2,1-3H3,(H,21,22)(H,23,24)/t12-,15+,16+,17+,18+/m1/s1
InChIKeyIHOSISOMFHBAFK-QNHTTWNFSA-N
XLogP3.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3R,4R)-3-[[(1R)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152610
(1R,2S,3S,4R)-3-[[(1S)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152611
3-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 81395475
(1R,2R,3R,4R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124714301
(1R,2S,3R,4S)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99703975
(1R,2S,3S,4R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98295870
3-[1-(3,4-dichlorophenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 45330660
(1R,2R,3R,4S)-2-N,3-N-bis(1-phenylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 101191099
(2R,3S)-3-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 106208636
(1R,2S,3R,4R)-3-[[(1S)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98473539
(1R,2S,3R,4R)-3-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98301620
3-[1-(3-methoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 17265803

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4R)-3-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98310901) is (1R,2S,3S,4R)-3-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4R)-3-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4R)-3-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(C)c1ccc([C@@H](C)NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc1.
What is the InChIKey of (1R,2S,3S,4R)-3-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is IHOSISOMFHBAFK-QNHTTWNFSA-N. The full InChI is InChI=1S/C20H25NO3/c1-11(2)13-4-6-14(7-5-13)12(3)21-19(22)17-15-8-9-16(10-15)18(17)20(23)24/h4-9,11-12,15-18H,10H2,1-3H3,(H,21,22)(H,23,24)/t12-,15+,16+,17+,18+/m1/s1.
What are the key properties of (1R,2S,3S,4R)-3-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3S,4R)-3-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 327.42 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98310901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).