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

C17H25NO2 — CID 67560334

IUPACtert-butyl N-[(E,3S)-1-phenylhex-1-en-3-yl]carbamate
SMILESCCC[C@@H](/C=C/c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO2/c1-5-9-15(18-16(19)20-17(2,3)4)13-12-14-10-7-6-8-11-14/h6-8,10-13,15H,5,9H2,1-4H3,(H,18,19)/b13-12+/t15-/m0/s1
InChIKeyQCVLVCURRSCQME-LHNRBYRGSA-N
MW275.39 g/mol
LogP4.39
Rot. Bonds5

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

tert-butyl N-[(E,3S)-1-phenylhex-1-en-3-yl]carbamate (PubChem CID 67560334) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is tert-butyl N-[(E,3S)-1-phenylhex-1-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,3S)-1-phenylhex-1-en-3-yl]carbamate
PubChem CID67560334
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Nametert-butyl N-[(E,3S)-1-phenylhex-1-en-3-yl]carbamate
SMILESCCC[C@@H](/C=C/c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO2/c1-5-9-15(18-16(19)20-17(2,3)4)13-12-14-10-7-6-8-11-14/h6-8,10-13,15H,5,9H2,1-4H3,(H,18,19)/b13-12+/t15-/m0/s1
InChIKeyQCVLVCURRSCQME-LHNRBYRGSA-N
XLogP4.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,3S)-1-phenylhex-1-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,3S)-1-phenylhex-1-en-3-yl]carbamate (CID 67560334) is tert-butyl N-[(E,3S)-1-phenylhex-1-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,3S)-1-phenylhex-1-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,3S)-1-phenylhex-1-en-3-yl]carbamate is CCC[C@@H](/C=C/c1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,3S)-1-phenylhex-1-en-3-yl]carbamate?
The InChIKey is QCVLVCURRSCQME-LHNRBYRGSA-N. The full InChI is InChI=1S/C17H25NO2/c1-5-9-15(18-16(19)20-17(2,3)4)13-12-14-10-7-6-8-11-14/h6-8,10-13,15H,5,9H2,1-4H3,(H,18,19)/b13-12+/t15-/m0/s1.
What are the key properties of tert-butyl N-[(E,3S)-1-phenylhex-1-en-3-yl]carbamate?
tert-butyl N-[(E,3S)-1-phenylhex-1-en-3-yl]carbamate has a molecular weight of 275.39 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,3S)-1-phenylhex-1-en-3-yl]carbamate is sourced from PubChem (CID 67560334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).