tert-butyl N-[(2S,3S)-3,4-dimethylpent-4-en-2-yl]carbamate

C12H23NO2 — CID 162418427

IUPACtert-butyl N-[(2S,3S)-3,4-dimethylpent-4-en-2-yl]carbamate
SMILESC=C(C)[C@H](C)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO2/c1-8(2)9(3)10(4)13-11(14)15-12(5,6)7/h9-10H,1H2,2-7H3,(H,13,14)/t9-,10-/m0/s1
InChIKeyQTRHHUNPCHUQQJ-UWVGGRQHSA-N
MW213.32 g/mol
LogP3.11
Rot. Bonds3

About tert-butyl N-[(2S,3S)-3,4-dimethylpent-4-en-2-yl]carbamate

tert-butyl N-[(2S,3S)-3,4-dimethylpent-4-en-2-yl]carbamate (PubChem CID 162418427) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-3,4-dimethylpent-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-3,4-dimethylpent-4-en-2-yl]carbamate
PubChem CID162418427
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Nametert-butyl N-[(2S,3S)-3,4-dimethylpent-4-en-2-yl]carbamate
SMILESC=C(C)[C@H](C)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO2/c1-8(2)9(3)10(4)13-11(14)15-12(5,6)7/h9-10H,1H2,2-7H3,(H,13,14)/t9-,10-/m0/s1
InChIKeyQTRHHUNPCHUQQJ-UWVGGRQHSA-N
XLogP3.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(3-methylidenecyclobutyl)carbamate
CID 28875369
rac-tert-butyl N-[(1R,2S)-2-ethenylcyclopropyl]carbamate
CID 54277191
tert-butyl N-(3-methylbut-3-en-2-yl)carbamate
CID 10726189
Tert-butyl N-(2,6-dimethylhept-5-enyl)carbamate
CID 11492449
tert-butyl N-(3-methylpent-4-en-1-yl)carbamate
CID 12181709
Tert-butyl (4-methylpent-1-en-3-yl)carbamate
CID 13905154
Tert-butyl N-[(3S)-4-methylpent-1-EN-3-YL]carbamate
CID 13905155
tert-butyl N-(5-methylhex-1-en-3-yl)carbamate
CID 13985400
tert-butyl N-[(1S)-1-methylbut-3-enyl]carbamate
CID 122432452
tert-butyl N-[(3S)-4-fluoro-2-methylhex-5-en-3-yl]carbamate
CID 102278749
tert-butyl N-[(1R,2R)-2-fluoro-5-methylidenecyclohexyl]carbamate
CID 152873830
tert-butyl N-[(2S)-1,1,1-trifluoro-4-methylhex-5-en-2-yl]carbamate
CID 164157889

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-3,4-dimethylpent-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-3,4-dimethylpent-4-en-2-yl]carbamate (CID 162418427) is tert-butyl N-[(2S,3S)-3,4-dimethylpent-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-3,4-dimethylpent-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-3,4-dimethylpent-4-en-2-yl]carbamate is C=C(C)[C@H](C)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3S)-3,4-dimethylpent-4-en-2-yl]carbamate?
The InChIKey is QTRHHUNPCHUQQJ-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H23NO2/c1-8(2)9(3)10(4)13-11(14)15-12(5,6)7/h9-10H,1H2,2-7H3,(H,13,14)/t9-,10-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-3,4-dimethylpent-4-en-2-yl]carbamate?
tert-butyl N-[(2S,3S)-3,4-dimethylpent-4-en-2-yl]carbamate has a molecular weight of 213.32 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-3,4-dimethylpent-4-en-2-yl]carbamate is sourced from PubChem (CID 162418427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).