(1S,2S,3S,4R)-3-[[3-chloro-4-(cyclohexanecarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C22H25ClN2O4 — CID 51007758

IUPAC(1S,2S,3S,4R)-3-[[3-chloro-4-(cyclohexanecarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(Nc1ccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@H]2C3)cc1Cl)C1CCCCC1
InChIInChI=1S/C22H25ClN2O4/c23-16-11-15(8-9-17(16)25-20(26)12-4-2-1-3-5-12)24-21(27)18-13-6-7-14(10-13)19(18)22(28)29/h6-9,11-14,18-19H,1-5,10H2,(H,24,27)(H,25,26)(H,28,29)/t13-,14+,18-,19-/m0/s1
InChIKeyKNUIKEIGHUWVRQ-FTUNRGFVSA-N
MW416.91 g/mol
LogP4.32
Rot. Bonds5

About (1S,2S,3S,4R)-3-[[3-chloro-4-(cyclohexanecarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2S,3S,4R)-3-[[3-chloro-4-(cyclohexanecarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 51007758) has the molecular formula C22H25ClN2O4 and a molecular weight of 416.91 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-[[3-chloro-4-(cyclohexanecarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4R)-3-[[3-chloro-4-(cyclohexanecarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID51007758
Molecular FormulaC22H25ClN2O4
Molecular Weight416.91 g/mol
Exact Mass416.15
IUPAC Name(1S,2S,3S,4R)-3-[[3-chloro-4-(cyclohexanecarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(Nc1ccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@H]2C3)cc1Cl)C1CCCCC1
InChIInChI=1S/C22H25ClN2O4/c23-16-11-15(8-9-17(16)25-20(26)12-4-2-1-3-5-12)24-21(27)18-13-6-7-14(10-13)19(18)22(28)29/h6-9,11-14,18-19H,1-5,10H2,(H,24,27)(H,25,26)(H,28,29)/t13-,14+,18-,19-/m0/s1
InChIKeyKNUIKEIGHUWVRQ-FTUNRGFVSA-N
XLogP4.32
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3R,4S)-3-[[3-chloro-4-(cyclohexanecarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11900213
(1R,2S,3R,4R)-3-[(2,4-dichlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152603
(1R,2S,3S,4R)-3-[(3-chloro-4-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98287439
(1R,2S,3S,4R)-3-[(3-chloro-4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98292039
(1S,2R,3R,4R)-3-[(4-bromo-3-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6554177
(1R,2R,3S,4R)-3-[[3-(cyclopropanecarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100849843
(1R,2R,3R,4R)-3-[[3-(cyclopropanecarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124729516
(1R,2R,3S,4R)-3-[(2-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99782799
N-[4-[(2-aminoacetyl)amino]-2-chlorophenyl]cyclohexanecarboxamide
CID 39186036
(1R,2R,3R,4R)-2-N,3-N-bis(2,4-dichlorophenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 124776024
(1R,2S,3S,4R)-3-[[3-chloro-4-(dimethylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98472800
3-[[3-chloro-4-(dimethylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 47704296

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-3-[[3-chloro-4-(cyclohexanecarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2S,3S,4R)-3-[[3-chloro-4-(cyclohexanecarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 51007758) is (1S,2S,3S,4R)-3-[[3-chloro-4-(cyclohexanecarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4R)-3-[[3-chloro-4-(cyclohexanecarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4R)-3-[[3-chloro-4-(cyclohexanecarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(Nc1ccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@H]2C3)cc1Cl)C1CCCCC1.
What is the InChIKey of (1S,2S,3S,4R)-3-[[3-chloro-4-(cyclohexanecarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is KNUIKEIGHUWVRQ-FTUNRGFVSA-N. The full InChI is InChI=1S/C22H25ClN2O4/c23-16-11-15(8-9-17(16)25-20(26)12-4-2-1-3-5-12)24-21(27)18-13-6-7-14(10-13)19(18)22(28)29/h6-9,11-14,18-19H,1-5,10H2,(H,24,27)(H,25,26)(H,28,29)/t13-,14+,18-,19-/m0/s1.
What are the key properties of (1S,2S,3S,4R)-3-[[3-chloro-4-(cyclohexanecarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2S,3S,4R)-3-[[3-chloro-4-(cyclohexanecarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 416.91 g/mol, XLogP of 4.32, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-3-[[3-chloro-4-(cyclohexanecarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 51007758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).