trans-(1R,2R)-2-[[(2-phenylacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid

C16H20N2O4 — CID 6545228

IUPACtrans-(1R,2R)-2-[[(2-phenylacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(Cc1ccccc1)NNC(=O)[C@@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C16H20N2O4/c19-14(10-11-6-2-1-3-7-11)17-18-15(20)12-8-4-5-9-13(12)16(21)22/h1-3,6-7,12-13H,4-5,8-10H2,(H,17,19)(H,18,20)(H,21,22)/t12-,13-/m1/s1
InChIKeyBMQSSWWTDCVENZ-CHWSQXEVSA-N
MW304.35 g/mol
LogP1.27
Rot. Bonds4

About trans-(1R,2R)-2-[[(2-phenylacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid

trans-(1R,2R)-2-[[(2-phenylacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 6545228) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[(2-phenylacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[(2-phenylacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID6545228
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Nametrans-(1R,2R)-2-[[(2-phenylacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(Cc1ccccc1)NNC(=O)[C@@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C16H20N2O4/c19-14(10-11-6-2-1-3-7-11)17-18-15(20)12-8-4-5-9-13(12)16(21)22/h1-3,6-7,12-13H,4-5,8-10H2,(H,17,19)(H,18,20)(H,21,22)/t12-,13-/m1/s1
InChIKeyBMQSSWWTDCVENZ-CHWSQXEVSA-N
XLogP1.27
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.27
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

2-[(benzylamino)carbamoyl]cyclohexane-1-carboxylic acid
CID 5074302
cis-(1S,2R)-2-[[(4-anilino-4-oxobutanoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 11839040
(1S)-2-[(phenylcarbamoylamino)carbamoyl]cyclohexane-1-carboxylic acid
CID 46738372
trans-(1R,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 795950
2-[(phenylcarbamoylamino)carbamoyl]cyclohexane-1-carboxylic acid
CID 3948884
2-(anilinocarbamoyl)cycloheptane-1-carboxylic acid
CID 130296548
(1S)-N'-(2-phenylacetyl)cyclohex-3-ene-1-carbohydrazide
CID 766579
N'-(2-phenylacetyl)piperidine-4-carbohydrazide
CID 82121690
trans-(1S,2S)-2-[[3-methyl-4-[(2-phenylacetyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1314073
trans-(1S,2S)-2-[[(2-iodobenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 27525117
cis-(1R,2S)-2-(4-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid
CID 7034638
(1S)-2-[[(2-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 46738364

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[(2-phenylacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[[(2-phenylacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid (CID 6545228) is trans-(1R,2R)-2-[[(2-phenylacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[[(2-phenylacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[[(2-phenylacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid is O=C(Cc1ccccc1)NNC(=O)[C@@H]1CCCC[C@H]1C(=O)O.
What is the InChIKey of trans-(1R,2R)-2-[[(2-phenylacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is BMQSSWWTDCVENZ-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H20N2O4/c19-14(10-11-6-2-1-3-7-11)17-18-15(20)12-8-4-5-9-13(12)16(21)22/h1-3,6-7,12-13H,4-5,8-10H2,(H,17,19)(H,18,20)(H,21,22)/t12-,13-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[(2-phenylacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1R,2R)-2-[[(2-phenylacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 304.35 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[(2-phenylacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 6545228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).