[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methylcyclohexen-1-yl)methanone

C13H21NO2 — CID 101049308

IUPAC[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methylcyclohexen-1-yl)methanone
SMILESCC1=C(C(=O)N2CCC[C@H]2CO)CCCC1
InChIInChI=1S/C13H21NO2/c1-10-5-2-3-7-12(10)13(16)14-8-4-6-11(14)9-15/h11,15H,2-9H2,1H3/t11-/m0/s1
InChIKeyGITUAZGLKOHAGP-NSHDSACASA-N
MW223.32 g/mol
LogP1.86
Rot. Bonds2

About [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methylcyclohexen-1-yl)methanone

[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methylcyclohexen-1-yl)methanone (PubChem CID 101049308) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methylcyclohexen-1-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methylcyclohexen-1-yl)methanone
PubChem CID101049308
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methylcyclohexen-1-yl)methanone
SMILESCC1=C(C(=O)N2CCC[C@H]2CO)CCCC1
InChIInChI=1S/C13H21NO2/c1-10-5-2-3-7-12(10)13(16)14-8-4-6-11(14)9-15/h11,15H,2-9H2,1H3/t11-/m0/s1
InChIKeyGITUAZGLKOHAGP-NSHDSACASA-N
XLogP1.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 66261406
(4-chloro-2-methylphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104956210
4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2,5,6-trimethylpyridazin-3-one
CID 66261719
(2,5-dimethylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028912
[2-(hydroxymethyl)piperidin-1-yl]-(4-methylthiophen-3-yl)methanone
CID 79807562
(4-amino-1-ethyl-3-methylpyrazol-5-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210010
(3-chloro-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107097816
(2,6-difluoro-3-methylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 82815937
(4-amino-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 94007740
(3,5-dimethoxy-4-methylphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61411271
(5-ethylfuran-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028614
(2-amino-4-methyl-1,3-thiazol-5-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 94600348

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methylcyclohexen-1-yl)methanone?
The IUPAC name of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methylcyclohexen-1-yl)methanone (CID 101049308) is [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methylcyclohexen-1-yl)methanone.
What is the SMILES notation for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methylcyclohexen-1-yl)methanone?
The canonical SMILES for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methylcyclohexen-1-yl)methanone is CC1=C(C(=O)N2CCC[C@H]2CO)CCCC1.
What is the InChIKey of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methylcyclohexen-1-yl)methanone?
The InChIKey is GITUAZGLKOHAGP-NSHDSACASA-N. The full InChI is InChI=1S/C13H21NO2/c1-10-5-2-3-7-12(10)13(16)14-8-4-6-11(14)9-15/h11,15H,2-9H2,1H3/t11-/m0/s1.
What are the key properties of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methylcyclohexen-1-yl)methanone?
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methylcyclohexen-1-yl)methanone has a molecular weight of 223.32 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methylcyclohexen-1-yl)methanone is sourced from PubChem (CID 101049308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).