tert-butyl N-methyl-N-[(1R,2S)-2-prop-2-ynoylcyclohexyl]carbamate

C15H23NO3 — CID 102254657

IUPACtert-butyl N-methyl-N-[(1R,2S)-2-prop-2-ynoylcyclohexyl]carbamate
SMILESC#CC(=O)[C@H]1CCCC[C@H]1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO3/c1-6-13(17)11-9-7-8-10-12(11)16(5)14(18)19-15(2,3)4/h1,11-12H,7-10H2,2-5H3/t11-,12+/m0/s1
InChIKeyPWJGGGYOQRWJLC-NWDGAFQWSA-N
MW265.35 g/mol
LogP2.61
Rot. Bonds2

About tert-butyl N-methyl-N-[(1R,2S)-2-prop-2-ynoylcyclohexyl]carbamate

tert-butyl N-methyl-N-[(1R,2S)-2-prop-2-ynoylcyclohexyl]carbamate (PubChem CID 102254657) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(1R,2S)-2-prop-2-ynoylcyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(1R,2S)-2-prop-2-ynoylcyclohexyl]carbamate
PubChem CID102254657
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Nametert-butyl N-methyl-N-[(1R,2S)-2-prop-2-ynoylcyclohexyl]carbamate
SMILESC#CC(=O)[C@H]1CCCC[C@H]1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO3/c1-6-13(17)11-9-7-8-10-12(11)16(5)14(18)19-15(2,3)4/h1,11-12H,7-10H2,2-5H3/t11-,12+/m0/s1
InChIKeyPWJGGGYOQRWJLC-NWDGAFQWSA-N
XLogP2.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylic acid
CID 154279846
tert-butyl N-cyclopentyl-N-(2-oxobut-3-ynyl)carbamate
CID 165471358
tert-butyl N-(8-bicyclo[3.2.1]octanyl)-N-methylcarbamate
CID 141044538
tert-butyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutane-1-carboxylate
CID 175940322
tert-butyl N-(3,3-difluorocyclohexyl)-N-methylcarbamate
CID 154432366
tert-butyl N-methyl-N-(3-methylpiperidin-4-yl)carbamate
CID 53415355
tert-butyl N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]carbamate
CID 58332169
tert-butyl N-[(1R,2S)-2-aminocyclohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 141045721
tert-butyl N-[(1R,2R)-2-aminocyclohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 96845339
tert-butyl N-methyl-N-[(1R,2S)-2-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]cyclohexyl]carbamate
CID 136811894
tert-butyl N-(cyclobutylmethyl)-N-prop-2-ynylcarbamate
CID 132851274
tert-butyl N-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-N-methylcarbamate
CID 174271276

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(1R,2S)-2-prop-2-ynoylcyclohexyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(1R,2S)-2-prop-2-ynoylcyclohexyl]carbamate (CID 102254657) is tert-butyl N-methyl-N-[(1R,2S)-2-prop-2-ynoylcyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(1R,2S)-2-prop-2-ynoylcyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(1R,2S)-2-prop-2-ynoylcyclohexyl]carbamate is C#CC(=O)[C@H]1CCCC[C@H]1N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[(1R,2S)-2-prop-2-ynoylcyclohexyl]carbamate?
The InChIKey is PWJGGGYOQRWJLC-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H23NO3/c1-6-13(17)11-9-7-8-10-12(11)16(5)14(18)19-15(2,3)4/h1,11-12H,7-10H2,2-5H3/t11-,12+/m0/s1.
What are the key properties of tert-butyl N-methyl-N-[(1R,2S)-2-prop-2-ynoylcyclohexyl]carbamate?
tert-butyl N-methyl-N-[(1R,2S)-2-prop-2-ynoylcyclohexyl]carbamate has a molecular weight of 265.35 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(1R,2S)-2-prop-2-ynoylcyclohexyl]carbamate is sourced from PubChem (CID 102254657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).