[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate

C16H24N2O3 — CID 11929397

IUPAC[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
SMILESC[C@H]1[C@@H](NC(=O)[C@@H](C)OC(=O)c2ccc[nH]2)CCC[C@@H]1C
InChIInChI=1S/C16H24N2O3/c1-10-6-4-7-13(11(10)2)18-15(19)12(3)21-16(20)14-8-5-9-17-14/h5,8-13,17H,4,6-7H2,1-3H3,(H,18,19)/t10-,11+,12+,13-/m0/s1
InChIKeySPVXRSUHTREDST-LOWDOPEQSA-N
MW292.38 g/mol
LogP2.50
Rot. Bonds4

About [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate

[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate (PubChem CID 11929397) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
PubChem CID11929397
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
SMILESC[C@H]1[C@@H](NC(=O)[C@@H](C)OC(=O)c2ccc[nH]2)CCC[C@@H]1C
InChIInChI=1S/C16H24N2O3/c1-10-6-4-7-13(11(10)2)18-15(19)12(3)21-16(20)14-8-5-9-17-14/h5,8-13,17H,4,6-7H2,1-3H3,(H,18,19)/t10-,11+,12+,13-/m0/s1
InChIKeySPVXRSUHTREDST-LOWDOPEQSA-N
XLogP2.50
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 8548547
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 11940098
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 11924532
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 11925701
[(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methylbenzoate
CID 11923256
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 11915044
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 11916058
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 11941098
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 11916452
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 9382185
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 11920818
[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 11908579

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate (CID 11929397) is [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate is C[C@H]1[C@@H](NC(=O)[C@@H](C)OC(=O)c2ccc[nH]2)CCC[C@@H]1C.
What is the InChIKey of [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate?
The InChIKey is SPVXRSUHTREDST-LOWDOPEQSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-10-6-4-7-13(11(10)2)18-15(19)12(3)21-16(20)14-8-5-9-17-14/h5,8-13,17H,4,6-7H2,1-3H3,(H,18,19)/t10-,11+,12+,13-/m0/s1.
What are the key properties of [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate?
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate has a molecular weight of 292.38 g/mol, XLogP of 2.50, 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,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 11929397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).