tert-butyl N-[(Z,2S)-3-oxo-1-phenylhex-4-en-2-yl]carbamate

C17H23NO3 — CID 177428679

IUPACtert-butyl N-[(Z,2S)-3-oxo-1-phenylhex-4-en-2-yl]carbamate
SMILESC/C=C\C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO3/c1-5-9-15(19)14(12-13-10-7-6-8-11-13)18-16(20)21-17(2,3)4/h5-11,14H,12H2,1-4H3,(H,18,20)/b9-5-/t14-/m0/s1
InChIKeyYANDUKKDUXSBAN-UQYHUFHVSA-N
MW289.38 g/mol
LogP3.27
Rot. Bonds5

About tert-butyl N-[(Z,2S)-3-oxo-1-phenylhex-4-en-2-yl]carbamate

tert-butyl N-[(Z,2S)-3-oxo-1-phenylhex-4-en-2-yl]carbamate (PubChem CID 177428679) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is tert-butyl N-[(Z,2S)-3-oxo-1-phenylhex-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z,2S)-3-oxo-1-phenylhex-4-en-2-yl]carbamate
PubChem CID177428679
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nametert-butyl N-[(Z,2S)-3-oxo-1-phenylhex-4-en-2-yl]carbamate
SMILESC/C=C\C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO3/c1-5-9-15(19)14(12-13-10-7-6-8-11-13)18-16(20)21-17(2,3)4/h5-11,14H,12H2,1-4H3,(H,18,20)/b9-5-/t14-/m0/s1
InChIKeyYANDUKKDUXSBAN-UQYHUFHVSA-N
XLogP3.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 546323
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoic acid
CID 18786657
CID 101486195
CID 101486195
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
methyl (8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-9-phenylnon-5-enoate
CID 91354533
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
tert-butyl N-(3-oxo-1-phenylpentan-2-yl)carbamate
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methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoate
CID 10063801
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
tert-butyl N-[(2S)-1-methylsulfonyl-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57214273

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z,2S)-3-oxo-1-phenylhex-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(Z,2S)-3-oxo-1-phenylhex-4-en-2-yl]carbamate (CID 177428679) is tert-butyl N-[(Z,2S)-3-oxo-1-phenylhex-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z,2S)-3-oxo-1-phenylhex-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(Z,2S)-3-oxo-1-phenylhex-4-en-2-yl]carbamate is C/C=C\C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(Z,2S)-3-oxo-1-phenylhex-4-en-2-yl]carbamate?
The InChIKey is YANDUKKDUXSBAN-UQYHUFHVSA-N. The full InChI is InChI=1S/C17H23NO3/c1-5-9-15(19)14(12-13-10-7-6-8-11-13)18-16(20)21-17(2,3)4/h5-11,14H,12H2,1-4H3,(H,18,20)/b9-5-/t14-/m0/s1.
What are the key properties of tert-butyl N-[(Z,2S)-3-oxo-1-phenylhex-4-en-2-yl]carbamate?
tert-butyl N-[(Z,2S)-3-oxo-1-phenylhex-4-en-2-yl]carbamate has a molecular weight of 289.38 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z,2S)-3-oxo-1-phenylhex-4-en-2-yl]carbamate is sourced from PubChem (CID 177428679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).