(4-tert-butylcyclohexyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C16H29NO2 — CID 66261951

IUPAC(4-tert-butylcyclohexyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCC(C)(C)C1CCC(C(=O)N2CCC[C@H]2CO)CC1
InChIInChI=1S/C16H29NO2/c1-16(2,3)13-8-6-12(7-9-13)15(19)17-10-4-5-14(17)11-18/h12-14,18H,4-11H2,1-3H3/t12?,13?,14-/m0/s1
InChIKeySPDQFBOZGUUSRS-RUXDESIVSA-N
MW267.41 g/mol
LogP2.82
Rot. Bonds2

About (4-tert-butylcyclohexyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

(4-tert-butylcyclohexyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 66261951) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID66261951
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name(4-tert-butylcyclohexyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCC(C)(C)C1CCC(C(=O)N2CCC[C@H]2CO)CC1
InChIInChI=1S/C16H29NO2/c1-16(2,3)13-8-6-12(7-9-13)15(19)17-10-4-5-14(17)11-18/h12-14,18H,4-11H2,1-3H3/t12?,13?,14-/m0/s1
InChIKeySPDQFBOZGUUSRS-RUXDESIVSA-N
XLogP2.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(bromomethyl)pyrrolidin-1-yl]-(4-tert-butylcyclohexyl)methanone
CID 80677873
cyclopentyl-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030199
(4-tert-butylcyclohexyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 63249081
cyclopentyl-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636172
1-[4-[2-(hydroxymethyl)piperidine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 110886448
4-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid
CID 116635794
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 66261063
1-[4-[2-(hydroxymethyl)piperidine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 131933868
[4-(aminomethyl)cyclohexyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 104963820
(3-amino-4-methylcyclohexyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62781610
1-[3-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 61409138
2-bromo-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 107216575

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-tert-butylcyclohexyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 66261951) is (4-tert-butylcyclohexyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-tert-butylcyclohexyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-tert-butylcyclohexyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is CC(C)(C)C1CCC(C(=O)N2CCC[C@H]2CO)CC1.
What is the InChIKey of (4-tert-butylcyclohexyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is SPDQFBOZGUUSRS-RUXDESIVSA-N. The full InChI is InChI=1S/C16H29NO2/c1-16(2,3)13-8-6-12(7-9-13)15(19)17-10-4-5-14(17)11-18/h12-14,18H,4-11H2,1-3H3/t12?,13?,14-/m0/s1.
What are the key properties of (4-tert-butylcyclohexyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(4-tert-butylcyclohexyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 267.41 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 66261951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).