trans-(1S,2R)-2-[(phenylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid

C15H20N2O3 — CID 108781407

IUPACtrans-(1S,2R)-2-[(phenylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NC[C@@H]1CCCC[C@@H]1C(=O)O)Nc1ccccc1
InChIInChI=1S/C15H20N2O3/c18-14(19)13-9-5-4-6-11(13)10-16-15(20)17-12-7-2-1-3-8-12/h1-3,7-8,11,13H,4-6,9-10H2,(H,18,19)(H2,16,17,20)/t11-,13-/m0/s1
InChIKeyUPDIEQMTFAZUCA-AAEUAGOBSA-N
MW276.34 g/mol
LogP2.70
Rot. Bonds4

About trans-(1S,2R)-2-[(phenylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid

trans-(1S,2R)-2-[(phenylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 108781407) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is trans-(1S,2R)-2-[(phenylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[(phenylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID108781407
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Nametrans-(1S,2R)-2-[(phenylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NC[C@@H]1CCCC[C@@H]1C(=O)O)Nc1ccccc1
InChIInChI=1S/C15H20N2O3/c18-14(19)13-9-5-4-6-11(13)10-16-15(20)17-12-7-2-1-3-8-12/h1-3,7-8,11,13H,4-6,9-10H2,(H,18,19)(H2,16,17,20)/t11-,13-/m0/s1
InChIKeyUPDIEQMTFAZUCA-AAEUAGOBSA-N
XLogP2.70
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[(phenylcarbamoylamino)methyl]cyclohexane-1-carboxylate
CID 108783643
2-[[(2,6-dibromophenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 107601778
2-[[(2-bromo-3-chlorophenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 103480889
2-[(phenylcarbamoylamino)carbamoyl]cyclohexane-1-carboxylic acid
CID 3948884
(1S)-2-[(phenylcarbamoylamino)carbamoyl]cyclohexane-1-carboxylic acid
CID 46738372
trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid
CID 41097609
1-(2-bicyclo[2.2.1]heptanylmethyl)-3-phenylurea
CID 4682793
trans-(1S,2R)-2-[(pyridine-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 108732321
2-[(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 66394350
2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 83112749
trans-(1R,2R)-1-N,2-N-diphenylcyclohexane-1,2-dicarboxamide
CID 15685590
1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-phenylurea
CID 4610236

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[(phenylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-2-[(phenylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid (CID 108781407) is trans-(1S,2R)-2-[(phenylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-2-[(phenylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-2-[(phenylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid is O=C(NC[C@@H]1CCCC[C@@H]1C(=O)O)Nc1ccccc1.
What is the InChIKey of trans-(1S,2R)-2-[(phenylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is UPDIEQMTFAZUCA-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H20N2O3/c18-14(19)13-9-5-4-6-11(13)10-16-15(20)17-12-7-2-1-3-8-12/h1-3,7-8,11,13H,4-6,9-10H2,(H,18,19)(H2,16,17,20)/t11-,13-/m0/s1.
What are the key properties of trans-(1S,2R)-2-[(phenylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
trans-(1S,2R)-2-[(phenylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 276.34 g/mol, XLogP of 2.70, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-[(phenylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 108781407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).