tert-butyl N-[(4S)-4-hydroxyhept-6-enyl]-N-methylcarbamate

C13H25NO3 — CID 87732849

IUPACtert-butyl N-[(4S)-4-hydroxyhept-6-enyl]-N-methylcarbamate
SMILESC=CC[C@@H](O)CCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO3/c1-6-8-11(15)9-7-10-14(5)12(16)17-13(2,3)4/h6,11,15H,1,7-10H2,2-5H3/t11-/m1/s1
InChIKeyFYDMANCZCIVMPL-LLVKDONJSA-N
MW243.35 g/mol
LogP2.57
Rot. Bonds6

About tert-butyl N-[(4S)-4-hydroxyhept-6-enyl]-N-methylcarbamate

tert-butyl N-[(4S)-4-hydroxyhept-6-enyl]-N-methylcarbamate (PubChem CID 87732849) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is tert-butyl N-[(4S)-4-hydroxyhept-6-enyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-4-hydroxyhept-6-enyl]-N-methylcarbamate
PubChem CID87732849
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nametert-butyl N-[(4S)-4-hydroxyhept-6-enyl]-N-methylcarbamate
SMILESC=CC[C@@H](O)CCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO3/c1-6-8-11(15)9-7-10-14(5)12(16)17-13(2,3)4/h6,11,15H,1,7-10H2,2-5H3/t11-/m1/s1
InChIKeyFYDMANCZCIVMPL-LLVKDONJSA-N
XLogP2.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(4S)-4-hydroxyhept-6-enyl]carbamate
CID 24949506
tert-butyl N-[(4R,5R)-5-hydroxyhept-1-en-4-yl]-N-prop-2-enylcarbamate
CID 45101555
tert-butyl 4-[(1R)-1-hydroxybut-3-enyl]piperidine-1-carboxylate
CID 146167468
tert-butyl 4-[(1R,2S)-1-hydroxy-2-methylbut-3-enyl]piperidine-1-carboxylate
CID 164669586
Tert-butyl (2R,3S)-3-hydroxy-2-vinyl-piperidine-1-carboxylate
CID 11031589
tert-butyl N-(4-hydroxyhept-6-enyl)-N-methylcarbamate
CID 23122168
tert-butyl N-(3-hydroxyhex-5-enyl)-N-methylcarbamate
CID 23122180
Tert-butyl N-(2-hydroxypent-4-EN-1-YL)-N-(prop-2-EN-1-YL)carbamate
CID 52937225
tert-butyl N-[(4R)-4-hydroxyhept-6-enyl]carbamate
CID 53248526
(S)-3-((S)-1-hydroxy-but-3-enyl)pyrrolidine-1-carboxylic acid t-butyl ester
CID 58104609
(3S)-tert-butyl 3-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylate
CID 59536652
tert-butyl 3-[(1S)-1-hydroxybut-3-enyl]pyrrolidine-1-carboxylate
CID 66891681

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-4-hydroxyhept-6-enyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(4S)-4-hydroxyhept-6-enyl]-N-methylcarbamate (CID 87732849) is tert-butyl N-[(4S)-4-hydroxyhept-6-enyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(4S)-4-hydroxyhept-6-enyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(4S)-4-hydroxyhept-6-enyl]-N-methylcarbamate is C=CC[C@@H](O)CCCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4S)-4-hydroxyhept-6-enyl]-N-methylcarbamate?
The InChIKey is FYDMANCZCIVMPL-LLVKDONJSA-N. The full InChI is InChI=1S/C13H25NO3/c1-6-8-11(15)9-7-10-14(5)12(16)17-13(2,3)4/h6,11,15H,1,7-10H2,2-5H3/t11-/m1/s1.
What are the key properties of tert-butyl N-[(4S)-4-hydroxyhept-6-enyl]-N-methylcarbamate?
tert-butyl N-[(4S)-4-hydroxyhept-6-enyl]-N-methylcarbamate has a molecular weight of 243.35 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-4-hydroxyhept-6-enyl]-N-methylcarbamate is sourced from PubChem (CID 87732849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).