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

C18H28N2O4 — CID 124713566

IUPAC(1S,2R,3R,4S)-3-[(3-cyclohexylpropanoylamino)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(CCC1CCCCC1)NNC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O
InChIInChI=1S/C18H28N2O4/c21-14(9-6-11-4-2-1-3-5-11)19-20-17(22)15-12-7-8-13(10-12)16(15)18(23)24/h11-13,15-16H,1-10H2,(H,19,21)(H,20,22)(H,23,24)/t12-,13-,15+,16+/m0/s1
InChIKeyFTTSTKILMGSBSU-WMHQRMGPSA-N
MW336.43 g/mol
LogP2.24
Rot. Bonds5

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

(1S,2R,3R,4S)-3-[(3-cyclohexylpropanoylamino)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 124713566) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is (1S,2R,3R,4S)-3-[(3-cyclohexylpropanoylamino)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4S)-3-[(3-cyclohexylpropanoylamino)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID124713566
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name(1S,2R,3R,4S)-3-[(3-cyclohexylpropanoylamino)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(CCC1CCCCC1)NNC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O
InChIInChI=1S/C18H28N2O4/c21-14(9-6-11-4-2-1-3-5-11)19-20-17(22)15-12-7-8-13(10-12)16(15)18(23)24/h11-13,15-16H,1-10H2,(H,19,21)(H,20,22)(H,23,24)/t12-,13-,15+,16+/m0/s1
InChIKeyFTTSTKILMGSBSU-WMHQRMGPSA-N
XLogP2.24
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-cyclohexylpropanoylamino)thiourea
CID 65214782
(1R,2S,3R,4S)-3-[(3-cyclohexylpropanoylamino)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate
CID 11916590
(1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 22821221
3-[(2-cyclobutylacetyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 103925600
methyl N-(3-cyclohexylpropanoylamino)carbamodithioate
CID 57393620
(1S,2S,3S,4R)-3-(cyclopropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 11919471
(1S,2S,3R,4S)-3-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98289428
(1S,2R,3R,4S)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51007728
1-tert-butyl-3-(3-cyclopentylpropanoylamino)thiourea
CID 9425467
N'-(4-cyclohexylbutanoyl)benzohydrazide
CID 9414897
3-cyclohexyl-N-[1-(hydroxymethyl)cyclopropyl]propanamide
CID 115764878
(1S,2S,3R,4S)-3-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98289805

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-3-[(3-cyclohexylpropanoylamino)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4S)-3-[(3-cyclohexylpropanoylamino)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 124713566) is (1S,2R,3R,4S)-3-[(3-cyclohexylpropanoylamino)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4S)-3-[(3-cyclohexylpropanoylamino)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4S)-3-[(3-cyclohexylpropanoylamino)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(CCC1CCCCC1)NNC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O.
What is the InChIKey of (1S,2R,3R,4S)-3-[(3-cyclohexylpropanoylamino)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is FTTSTKILMGSBSU-WMHQRMGPSA-N. The full InChI is InChI=1S/C18H28N2O4/c21-14(9-6-11-4-2-1-3-5-11)19-20-17(22)15-12-7-8-13(10-12)16(15)18(23)24/h11-13,15-16H,1-10H2,(H,19,21)(H,20,22)(H,23,24)/t12-,13-,15+,16+/m0/s1.
What are the key properties of (1S,2R,3R,4S)-3-[(3-cyclohexylpropanoylamino)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3R,4S)-3-[(3-cyclohexylpropanoylamino)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 336.43 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S)-3-[(3-cyclohexylpropanoylamino)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 124713566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).