4-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid

C20H28ClN3O3 — CID 122000033

IUPAC4-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(Cl)cc1N1CCC(CNC(=O)NC2CCC(C(=O)O)CC2)C1
InChIInChI=1S/C20H28ClN3O3/c1-13-2-5-16(21)10-18(13)24-9-8-14(12-24)11-22-20(27)23-17-6-3-15(4-7-17)19(25)26/h2,5,10,14-15,17H,3-4,6-9,11-12H2,1H3,(H,25,26)(H2,22,23,27)
InChIKeyFPNYCECFXAHIOZ-UHFFFAOYSA-N
MW393.92 g/mol
LogP3.42
Rot. Bonds5

About 4-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid

4-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122000033) has the molecular formula C20H28ClN3O3 and a molecular weight of 393.92 g/mol. Its IUPAC name is 4-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122000033
Molecular FormulaC20H28ClN3O3
Molecular Weight393.92 g/mol
Exact Mass393.18
IUPAC Name4-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(Cl)cc1N1CCC(CNC(=O)NC2CCC(C(=O)O)CC2)C1
InChIInChI=1S/C20H28ClN3O3/c1-13-2-5-16(21)10-18(13)24-9-8-14(12-24)11-22-20(27)23-17-6-3-15(4-7-17)19(25)26/h2,5,10,14-15,17H,3-4,6-9,11-12H2,1H3,(H,25,26)(H2,22,23,27)
InChIKeyFPNYCECFXAHIOZ-UHFFFAOYSA-N
XLogP3.42
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-amino-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 119872997
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110991508
1-[[(3S)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)urea
CID 125129833
4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122025142
(2S,4S)-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylpiperidine-4-carboxamide
CID 120635256
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110927871
N-[[(3R)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 124606069
1-[[(3R)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(2-pyridin-2-ylethyl)urea
CID 95698098
3-[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]propanoic acid
CID 117002604
N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide
CID 86881839
N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-(2-oxopiperidin-1-yl)-2-phenylacetamide
CID 56577127
N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 119873025

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 122000033) is 4-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid is Cc1ccc(Cl)cc1N1CCC(CNC(=O)NC2CCC(C(=O)O)CC2)C1.
What is the InChIKey of 4-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is FPNYCECFXAHIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O3/c1-13-2-5-16(21)10-18(13)24-9-8-14(12-24)11-22-20(27)23-17-6-3-15(4-7-17)19(25)26/h2,5,10,14-15,17H,3-4,6-9,11-12H2,1H3,(H,25,26)(H2,22,23,27).
What are the key properties of 4-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid?
4-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 393.92 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122000033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).