tert-butyl N-[(3S)-5-methylhex-1-yn-3-yl]carbamate

C12H21NO2 — CID 45092127

IUPACtert-butyl N-[(3S)-5-methylhex-1-yn-3-yl]carbamate
SMILESC#C[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO2/c1-7-10(8-9(2)3)13-11(14)15-12(4,5)6/h1,9-10H,8H2,2-6H3,(H,13,14)/t10-/m1/s1
InChIKeyCMYNZXXEAUNNLO-SNVBAGLBSA-N
MW211.30 g/mol
LogP2.56
Rot. Bonds3

About tert-butyl N-[(3S)-5-methylhex-1-yn-3-yl]carbamate

tert-butyl N-[(3S)-5-methylhex-1-yn-3-yl]carbamate (PubChem CID 45092127) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is tert-butyl N-[(3S)-5-methylhex-1-yn-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-5-methylhex-1-yn-3-yl]carbamate
PubChem CID45092127
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nametert-butyl N-[(3S)-5-methylhex-1-yn-3-yl]carbamate
SMILESC#C[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO2/c1-7-10(8-9(2)3)13-11(14)15-12(4,5)6/h1,9-10H,8H2,2-6H3,(H,13,14)/t10-/m1/s1
InChIKeyCMYNZXXEAUNNLO-SNVBAGLBSA-N
XLogP2.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3R)-6-methylhept-1-yn-3-yl]carbamate
CID 129203415
tert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate
CID 58241875
tert-butyl N-[(2R,3S)-1-amino-2-hydroxy-5-methylhexan-3-yl]carbamate
CID 57207813
tert-butyl N-[(2S)-1-(methoxycarbonylamino)-4-methylpentan-2-yl]carbamate
CID 110288510
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-ynoic acid
CID 11790189
tert-butyl N-[(3S)-4-oxopent-1-yn-3-yl]carbamate
CID 126732212
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 2761526
(2R)-4-methyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentanoic acid
CID 129251365
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082
hydroxy-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-oxophosphanium
CID 87772766
tert-butyl N-(1-cyano-4-methylpentan-2-yl)carbamate
CID 14925138
tert-butyl N-(1-chloro-2-hydroxy-5-methylhexan-3-yl)carbamate
CID 14180814

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-5-methylhex-1-yn-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-5-methylhex-1-yn-3-yl]carbamate (CID 45092127) is tert-butyl N-[(3S)-5-methylhex-1-yn-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-5-methylhex-1-yn-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-5-methylhex-1-yn-3-yl]carbamate is C#C[C@H](CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S)-5-methylhex-1-yn-3-yl]carbamate?
The InChIKey is CMYNZXXEAUNNLO-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H21NO2/c1-7-10(8-9(2)3)13-11(14)15-12(4,5)6/h1,9-10H,8H2,2-6H3,(H,13,14)/t10-/m1/s1.
What are the key properties of tert-butyl N-[(3S)-5-methylhex-1-yn-3-yl]carbamate?
tert-butyl N-[(3S)-5-methylhex-1-yn-3-yl]carbamate has a molecular weight of 211.30 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-5-methylhex-1-yn-3-yl]carbamate is sourced from PubChem (CID 45092127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).