tert-butyl N-[(3S)-2-methylhex-5-en-3-yl]carbamate

C12H23NO2 — CID 95898073

IUPACtert-butyl N-[(3S)-2-methylhex-5-en-3-yl]carbamate
SMILESC=CC[C@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C12H23NO2/c1-7-8-10(9(2)3)13-11(14)15-12(4,5)6/h7,9-10H,1,8H2,2-6H3,(H,13,14)/t10-/m0/s1
InChIKeyKULMJAKDQDSUPM-JTQLQIEISA-N
MW213.32 g/mol
LogP3.11
Rot. Bonds4

About tert-butyl N-[(3S)-2-methylhex-5-en-3-yl]carbamate

tert-butyl N-[(3S)-2-methylhex-5-en-3-yl]carbamate (PubChem CID 95898073) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is tert-butyl N-[(3S)-2-methylhex-5-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-2-methylhex-5-en-3-yl]carbamate
PubChem CID95898073
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Nametert-butyl N-[(3S)-2-methylhex-5-en-3-yl]carbamate
SMILESC=CC[C@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C12H23NO2/c1-7-8-10(9(2)3)13-11(14)15-12(4,5)6/h7,9-10H,1,8H2,2-6H3,(H,13,14)/t10-/m0/s1
InChIKeyKULMJAKDQDSUPM-JTQLQIEISA-N
XLogP3.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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 pent-4-EN-1-ylcarbamate
CID 12181732
Tert-butyl but-3-EN-1-ylcarbamate
CID 11263760
N-1-Boc-Amino-3-cyclopentene
CID 2756764
tert-Butyl cyclohex-3-enylcarbamate
CID 11063381
rac-tert-butyl N-[(1R,2S)-2-ethenylcyclopropyl]carbamate
CID 54277191
tert-butyl N-(2-methylbut-3-en-1-yl)carbamate
CID 59650911
tert-butyl N-(2-aminopent-4-en-1-yl)carbamate
CID 130041824
1-Hexene, 1,1-dibromo-5-methyl-(3S)-[(t-butoxycarbonyl)amino]-
CID 10948681
1-Pentene, 1,1-dibromo-4-methyl-(3S)-[(t-butoxycarbonyl)amino]-
CID 12024557
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 N-(4-methylpent-1-en-3-yl)carbamate
CID 13905154

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-2-methylhex-5-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-2-methylhex-5-en-3-yl]carbamate (CID 95898073) is tert-butyl N-[(3S)-2-methylhex-5-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-2-methylhex-5-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-2-methylhex-5-en-3-yl]carbamate is C=CC[C@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(3S)-2-methylhex-5-en-3-yl]carbamate?
The InChIKey is KULMJAKDQDSUPM-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23NO2/c1-7-8-10(9(2)3)13-11(14)15-12(4,5)6/h7,9-10H,1,8H2,2-6H3,(H,13,14)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-2-methylhex-5-en-3-yl]carbamate?
tert-butyl N-[(3S)-2-methylhex-5-en-3-yl]carbamate has a molecular weight of 213.32 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-2-methylhex-5-en-3-yl]carbamate is sourced from PubChem (CID 95898073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).