[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate

C21H29NO2 — CID 121431929

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C1=CCN[C@@H]1c1ccccc1
InChIInChI=1S/C21H29NO2/c1-14(2)17-10-9-15(3)13-19(17)24-21(23)18-11-12-22-20(18)16-7-5-4-6-8-16/h4-8,11,14-15,17,19-20,22H,9-10,12-13H2,1-3H3/t15-,17+,19-,20-/m1/s1
InChIKeyJGEOTXLOTJICIG-MCYKXBRJSA-N
MW327.47 g/mol
LogP4.26
Rot. Bonds4

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate (PubChem CID 121431929) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate
PubChem CID121431929
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C1=CCN[C@@H]1c1ccccc1
InChIInChI=1S/C21H29NO2/c1-14(2)17-10-9-15(3)13-19(17)24-21(23)18-11-12-22-20(18)16-7-5-4-6-8-16/h4-8,11,14-15,17,19-20,22H,9-10,12-13H2,1-3H3/t15-,17+,19-,20-/m1/s1
InChIKeyJGEOTXLOTJICIG-MCYKXBRJSA-N
XLogP4.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1S)-3-methylcyclohexyl] (2S)-2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate
CID 166716125
2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbenzoic acid
CID 18529176
trans-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate
CID 11440296
cis-(5-methyl-2-propan-2-ylcyclohexyl) (1S,2R)-1-deuterio-2-phenyl(313C)cyclopropane-1-carboxylate
CID 101412159
(5-methyl-2-propan-2-ylcyclohexyl) 2-chlorobenzoate
CID 71594437
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate
CID 10390964
(5-methyl-2-propan-2-ylcyclohexyl) 2-aminobenzoate
CID 8633
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-anilinocarbamate
CID 154685218
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate
CID 10360034
carbon monoxide;[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylmethylidene]chromium
CID 10917101

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate (CID 121431929) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C1=CCN[C@@H]1c1ccccc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate?
The InChIKey is JGEOTXLOTJICIG-MCYKXBRJSA-N. The full InChI is InChI=1S/C21H29NO2/c1-14(2)17-10-9-15(3)13-19(17)24-21(23)18-11-12-22-20(18)16-7-5-4-6-8-16/h4-8,11,14-15,17,19-20,22H,9-10,12-13H2,1-3H3/t15-,17+,19-,20-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate has a molecular weight of 327.47 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 121431929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).