[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate

C15H22N2O3 — CID 8548547

IUPAC[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)c1ccc[nH]1
InChIInChI=1S/C15H22N2O3/c1-10-6-3-4-7-12(10)17-14(18)11(2)20-15(19)13-8-5-9-16-13/h5,8-12,16H,3-4,6-7H2,1-2H3,(H,17,18)/t10-,11-,12+/m1/s1
InChIKeyNXTJCFVGOUDPGP-UTUOFQBUSA-N
MW278.35 g/mol
LogP2.25
Rot. Bonds4

About [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate

[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate (PubChem CID 8548547) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
PubChem CID8548547
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)c1ccc[nH]1
InChIInChI=1S/C15H22N2O3/c1-10-6-3-4-7-12(10)17-14(18)11(2)20-15(19)13-8-5-9-16-13/h5,8-12,16H,3-4,6-7H2,1-2H3,(H,17,18)/t10-,11-,12+/m1/s1
InChIKeyNXTJCFVGOUDPGP-UTUOFQBUSA-N
XLogP2.25
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 11929397
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 9382185
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methylbenzoate
CID 11923253
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-methylbenzoate
CID 11919738
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate
CID 42972403
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783532
N-[(1S,2S)-2-methylcyclopentyl]-1H-pyrrole-2-carboxamide
CID 59304520
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820651
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 11920859
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 7949887
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate
CID 11923260
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 25163565

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate (CID 8548547) is [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate is C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)c1ccc[nH]1.
What is the InChIKey of [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate?
The InChIKey is NXTJCFVGOUDPGP-UTUOFQBUSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10-6-3-4-7-12(10)17-14(18)11(2)20-15(19)13-8-5-9-16-13/h5,8-12,16H,3-4,6-7H2,1-2H3,(H,17,18)/t10-,11-,12+/m1/s1.
What are the key properties of [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate?
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 8548547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).