2-(4-tert-butylcyclohexylidene)-N-[[(3R)-3-hydroxythiolan-3-yl]methyl]acetamide

C17H29NO2S — CID 99596257

IUPAC2-(4-tert-butylcyclohexylidene)-N-[[(3R)-3-hydroxythiolan-3-yl]methyl]acetamide
SMILESCC(C)(C)C1CCC(=CC(=O)NC[C@]2(O)CCSC2)CC1
InChIInChI=1S/C17H29NO2S/c1-16(2,3)14-6-4-13(5-7-14)10-15(19)18-11-17(20)8-9-21-12-17/h10,14,20H,4-9,11-12H2,1-3H3,(H,18,19)/b13-10-/t14?,17-/m1/s1
InChIKeyWPRBHVPWQQSZNF-KPFUOMFPSA-N
MW311.49 g/mol
LogP3.13
Rot. Bonds3

About 2-(4-tert-butylcyclohexylidene)-N-[[(3R)-3-hydroxythiolan-3-yl]methyl]acetamide

2-(4-tert-butylcyclohexylidene)-N-[[(3R)-3-hydroxythiolan-3-yl]methyl]acetamide (PubChem CID 99596257) has the molecular formula C17H29NO2S and a molecular weight of 311.49 g/mol. Its IUPAC name is 2-(4-tert-butylcyclohexylidene)-N-[[(3R)-3-hydroxythiolan-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-tert-butylcyclohexylidene)-N-[[(3R)-3-hydroxythiolan-3-yl]methyl]acetamide
PubChem CID99596257
Molecular FormulaC17H29NO2S
Molecular Weight311.49 g/mol
Exact Mass311.19
IUPAC Name2-(4-tert-butylcyclohexylidene)-N-[[(3R)-3-hydroxythiolan-3-yl]methyl]acetamide
SMILESCC(C)(C)C1CCC(=CC(=O)NC[C@]2(O)CCSC2)CC1
InChIInChI=1S/C17H29NO2S/c1-16(2,3)14-6-4-13(5-7-14)10-15(19)18-11-17(20)8-9-21-12-17/h10,14,20H,4-9,11-12H2,1-3H3,(H,18,19)/b13-10-/t14?,17-/m1/s1
InChIKeyWPRBHVPWQQSZNF-KPFUOMFPSA-N
XLogP3.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3-hydroxythiolan-3-yl)methyl]-3-propan-2-ylurea
CID 111597399
1-(4-tert-butylcyclohexylidene)propan-2-one
CID 12753842
4-[[(3-hydroxythiolan-3-yl)methylcarbamoylamino]methyl]benzoic acid
CID 122020349
N-[(3-hydroxythiolan-3-yl)methyl]-2,2,4-trimethylpentanamide
CID 111970531
5-tert-butyl-N-[(3-hydroxythiolan-3-yl)methyl]-1,2-oxazole-3-carboxamide
CID 111597382
1-[(1S,3R)-3-ethylcyclohexyl]-3-[[(3S)-3-hydroxythiolan-3-yl]methyl]urea
CID 100873888
1-(4-tert-butylcyclohexylidene)-3,3-dimethylbutan-2-one
CID 15644980
1-[(3-hydroxythiolan-3-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 111618468
1-(2-tert-butylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 111614632
1-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylcyclohexyl)urea
CID 111618578
1-[[(3S)-3-hydroxythiolan-3-yl]methyl]-3-[(2,4,6-trimethylphenyl)methyl]urea
CID 97003268
(E)-N-[(3-hydroxythiolan-3-yl)methyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 75534125

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylcyclohexylidene)-N-[[(3R)-3-hydroxythiolan-3-yl]methyl]acetamide?
The IUPAC name of 2-(4-tert-butylcyclohexylidene)-N-[[(3R)-3-hydroxythiolan-3-yl]methyl]acetamide (CID 99596257) is 2-(4-tert-butylcyclohexylidene)-N-[[(3R)-3-hydroxythiolan-3-yl]methyl]acetamide.
What is the SMILES notation for 2-(4-tert-butylcyclohexylidene)-N-[[(3R)-3-hydroxythiolan-3-yl]methyl]acetamide?
The canonical SMILES for 2-(4-tert-butylcyclohexylidene)-N-[[(3R)-3-hydroxythiolan-3-yl]methyl]acetamide is CC(C)(C)C1CCC(=CC(=O)NC[C@]2(O)CCSC2)CC1.
What is the InChIKey of 2-(4-tert-butylcyclohexylidene)-N-[[(3R)-3-hydroxythiolan-3-yl]methyl]acetamide?
The InChIKey is WPRBHVPWQQSZNF-KPFUOMFPSA-N. The full InChI is InChI=1S/C17H29NO2S/c1-16(2,3)14-6-4-13(5-7-14)10-15(19)18-11-17(20)8-9-21-12-17/h10,14,20H,4-9,11-12H2,1-3H3,(H,18,19)/b13-10-/t14?,17-/m1/s1.
What are the key properties of 2-(4-tert-butylcyclohexylidene)-N-[[(3R)-3-hydroxythiolan-3-yl]methyl]acetamide?
2-(4-tert-butylcyclohexylidene)-N-[[(3R)-3-hydroxythiolan-3-yl]methyl]acetamide has a molecular weight of 311.49 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylcyclohexylidene)-N-[[(3R)-3-hydroxythiolan-3-yl]methyl]acetamide is sourced from PubChem (CID 99596257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).