(1R,2S,3S,4R)-7-propan-2-ylidene-3-[[(1S)-1-(4-propylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C23H31NO3 — CID 124714972

IUPAC(1R,2S,3S,4R)-7-propan-2-ylidene-3-[[(1S)-1-(4-propylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCc1ccc([C@H](C)NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CC[C@H]2C3=C(C)C)cc1
InChIInChI=1S/C23H31NO3/c1-5-6-15-7-9-16(10-8-15)14(4)24-22(25)20-17-11-12-18(19(17)13(2)3)21(20)23(26)27/h7-10,14,17-18,20-21H,5-6,11-12H2,1-4H3,(H,24,25)(H,26,27)/t14-,17-,18-,20-,21-/m0/s1
InChIKeyNKEVONKMIIRLDD-HBCHPYAZSA-N
MW369.51 g/mol
LogP4.51
Rot. Bonds6

About (1R,2S,3S,4R)-7-propan-2-ylidene-3-[[(1S)-1-(4-propylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2S,3S,4R)-7-propan-2-ylidene-3-[[(1S)-1-(4-propylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 124714972) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is (1R,2S,3S,4R)-7-propan-2-ylidene-3-[[(1S)-1-(4-propylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4R)-7-propan-2-ylidene-3-[[(1S)-1-(4-propylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID124714972
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name(1R,2S,3S,4R)-7-propan-2-ylidene-3-[[(1S)-1-(4-propylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCc1ccc([C@H](C)NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CC[C@H]2C3=C(C)C)cc1
InChIInChI=1S/C23H31NO3/c1-5-6-15-7-9-16(10-8-15)14(4)24-22(25)20-17-11-12-18(19(17)13(2)3)21(20)23(26)27/h7-10,14,17-18,20-21H,5-6,11-12H2,1-4H3,(H,24,25)(H,26,27)/t14-,17-,18-,20-,21-/m0/s1
InChIKeyNKEVONKMIIRLDD-HBCHPYAZSA-N
XLogP4.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.51
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

(1S,2S,3S,4S)-7-propan-2-ylidene-3-[[(1S)-1-(4-propylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98297384
(1R,2S,3R,4R)-7-propan-2-ylidene-3-[[(1S)-1-(4-propylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124714971
(1S,2S,3S,4S)-3-[[(1S)-1-phenylethyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 98275277
cis-(1R,2S)-2-methyl-N-[(1S)-1-(4-propylphenyl)ethyl]cyclopropane-1-carboxamide
CID 11895791
(1S,2S,3R,4R)-3-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27510435
(1R,2R,3S,4R)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 18556441
(1S,2S,3S,4S)-3-(3,3-diphenylpropylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 7494707
1-[4-[1-(4-propylphenyl)ethylamino]piperidin-1-yl]ethanone
CID 43745968
(1S,2S,3S,4S)-3-(3-ethylpent-1-yn-3-ylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 98301189
2-[1-(4-propylphenyl)ethylamino]propanoic acid
CID 54959765
(1R,2S,3R,4S)-3-[2-(3-chlorophenyl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 11902643
N-cyclopropyl-2-[1-(4-propylphenyl)ethylamino]propanamide
CID 115672864

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-7-propan-2-ylidene-3-[[(1S)-1-(4-propylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4R)-7-propan-2-ylidene-3-[[(1S)-1-(4-propylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 124714972) is (1R,2S,3S,4R)-7-propan-2-ylidene-3-[[(1S)-1-(4-propylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4R)-7-propan-2-ylidene-3-[[(1S)-1-(4-propylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4R)-7-propan-2-ylidene-3-[[(1S)-1-(4-propylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is CCCc1ccc([C@H](C)NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CC[C@H]2C3=C(C)C)cc1.
What is the InChIKey of (1R,2S,3S,4R)-7-propan-2-ylidene-3-[[(1S)-1-(4-propylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is NKEVONKMIIRLDD-HBCHPYAZSA-N. The full InChI is InChI=1S/C23H31NO3/c1-5-6-15-7-9-16(10-8-15)14(4)24-22(25)20-17-11-12-18(19(17)13(2)3)21(20)23(26)27/h7-10,14,17-18,20-21H,5-6,11-12H2,1-4H3,(H,24,25)(H,26,27)/t14-,17-,18-,20-,21-/m0/s1.
What are the key properties of (1R,2S,3S,4R)-7-propan-2-ylidene-3-[[(1S)-1-(4-propylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2S,3S,4R)-7-propan-2-ylidene-3-[[(1S)-1-(4-propylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 369.51 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-7-propan-2-ylidene-3-[[(1S)-1-(4-propylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 124714972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).