trans-(1R,2R)-2-[[(4-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylate

C16H19N2O4- — CID 7311337

IUPACtrans-(1R,2R)-2-[[(4-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylate
SMILESCc1ccc(C(=O)NNC(=O)[C@@H]2CCCC[C@H]2C(=O)[O-])cc1
InChIInChI=1S/C16H20N2O4/c1-10-6-8-11(9-7-10)14(19)17-18-15(20)12-4-2-3-5-13(12)16(21)22/h6-9,12-13H,2-5H2,1H3,(H,17,19)(H,18,20)(H,21,22)/p-1/t12-,13-/m1/s1
InChIKeyWLDRPCLOEQRWOQ-CHWSQXEVSA-M
MW303.34 g/mol
LogP0.31
Rot. Bonds3

About trans-(1R,2R)-2-[[(4-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylate

trans-(1R,2R)-2-[[(4-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 7311337) has the molecular formula C16H19N2O4- and a molecular weight of 303.34 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[(4-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[(4-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylate
PubChem CID7311337
Molecular FormulaC16H19N2O4-
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC Nametrans-(1R,2R)-2-[[(4-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylate
SMILESCc1ccc(C(=O)NNC(=O)[C@@H]2CCCC[C@H]2C(=O)[O-])cc1
InChIInChI=1S/C16H20N2O4/c1-10-6-8-11(9-7-10)14(19)17-18-15(20)12-4-2-3-5-13(12)16(21)22/h6-9,12-13H,2-5H2,1H3,(H,17,19)(H,18,20)(H,21,22)/p-1/t12-,13-/m1/s1
InChIKeyWLDRPCLOEQRWOQ-CHWSQXEVSA-M
XLogP0.31
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,2R)-2-[[(3-methyl-4-nitrobenzoyl)amino]carbamoyl]cyclohexane-1-carboxylate
CID 6949246
trans-(1S,2S)-2-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]cyclohexane-1-carboxylate
CID 2384128
cis-(1S,2R)-2-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6943646
(2S)-N'-(4-methylbenzoyl)oxolane-2-carbohydrazide
CID 40870131
trans-(1R,2R)-2-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]cyclohexane-1-carboxylate
CID 7310004
2-[(5-methylpyridin-1-ium-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 4745429
trans-(1S,2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 6958871
trans-(1S,2S)-2-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 6959180
(1S,6S)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6949250
6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4744772
(1R,6R)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6949252
4-[[(1R,2R)-2-carboxylatocyclohexanecarbonyl]amino]benzoate
CID 6944194

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[(4-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of trans-(1R,2R)-2-[[(4-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylate (CID 7311337) is trans-(1R,2R)-2-[[(4-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-(1R,2R)-2-[[(4-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for trans-(1R,2R)-2-[[(4-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylate is Cc1ccc(C(=O)NNC(=O)[C@@H]2CCCC[C@H]2C(=O)[O-])cc1.
What is the InChIKey of trans-(1R,2R)-2-[[(4-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is WLDRPCLOEQRWOQ-CHWSQXEVSA-M. The full InChI is InChI=1S/C16H20N2O4/c1-10-6-8-11(9-7-10)14(19)17-18-15(20)12-4-2-3-5-13(12)16(21)22/h6-9,12-13H,2-5H2,1H3,(H,17,19)(H,18,20)(H,21,22)/p-1/t12-,13-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[(4-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylate?
trans-(1R,2R)-2-[[(4-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 303.34 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[(4-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 7311337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).