tert-butyl N-[(E,3S)-1-methoxy-4-methylpent-1-en-3-yl]carbamate

C12H23NO3 — CID 15408411

IUPACtert-butyl N-[(E,3S)-1-methoxy-4-methylpent-1-en-3-yl]carbamate
SMILESCO/C=C/[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C12H23NO3/c1-9(2)10(7-8-15-6)13-11(14)16-12(3,4)5/h7-10H,1-6H3,(H,13,14)/b8-7+/t10-/m1/s1
InChIKeyFXZCWEBTFWPZEL-QROSGCPLSA-N
MW229.32 g/mol
LogP2.70
Rot. Bonds4

About tert-butyl N-[(E,3S)-1-methoxy-4-methylpent-1-en-3-yl]carbamate

tert-butyl N-[(E,3S)-1-methoxy-4-methylpent-1-en-3-yl]carbamate (PubChem CID 15408411) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl N-[(E,3S)-1-methoxy-4-methylpent-1-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,3S)-1-methoxy-4-methylpent-1-en-3-yl]carbamate
PubChem CID15408411
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl N-[(E,3S)-1-methoxy-4-methylpent-1-en-3-yl]carbamate
SMILESCO/C=C/[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C12H23NO3/c1-9(2)10(7-8-15-6)13-11(14)16-12(3,4)5/h7-10H,1-6H3,(H,13,14)/b8-7+/t10-/m1/s1
InChIKeyFXZCWEBTFWPZEL-QROSGCPLSA-N
XLogP2.70
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,3S)-1-methoxy-4-methylpent-1-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,3S)-1-methoxy-4-methylpent-1-en-3-yl]carbamate (CID 15408411) is tert-butyl N-[(E,3S)-1-methoxy-4-methylpent-1-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,3S)-1-methoxy-4-methylpent-1-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,3S)-1-methoxy-4-methylpent-1-en-3-yl]carbamate is CO/C=C/[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(E,3S)-1-methoxy-4-methylpent-1-en-3-yl]carbamate?
The InChIKey is FXZCWEBTFWPZEL-QROSGCPLSA-N. The full InChI is InChI=1S/C12H23NO3/c1-9(2)10(7-8-15-6)13-11(14)16-12(3,4)5/h7-10H,1-6H3,(H,13,14)/b8-7+/t10-/m1/s1.
What are the key properties of tert-butyl N-[(E,3S)-1-methoxy-4-methylpent-1-en-3-yl]carbamate?
tert-butyl N-[(E,3S)-1-methoxy-4-methylpent-1-en-3-yl]carbamate has a molecular weight of 229.32 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,3S)-1-methoxy-4-methylpent-1-en-3-yl]carbamate is sourced from PubChem (CID 15408411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).