tert-butyl N-[(Z,1R)-1-(4-chlorophenyl)-2-formylpent-2-enyl]carbamate

C17H22ClNO3 — CID 135054133

IUPACtert-butyl N-[(Z,1R)-1-(4-chlorophenyl)-2-formylpent-2-enyl]carbamate
SMILESCC/C=C(\C=O)[C@H](NC(=O)OC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C17H22ClNO3/c1-5-6-13(11-20)15(12-7-9-14(18)10-8-12)19-16(21)22-17(2,3)4/h6-11,15H,5H2,1-4H3,(H,19,21)/b13-6+/t15-/m1/s1
InChIKeyUDERSACFFBLJEL-MRHLJLSQSA-N
MW323.82 g/mol
LogP4.44
Rot. Bonds5

About tert-butyl N-[(Z,1R)-1-(4-chlorophenyl)-2-formylpent-2-enyl]carbamate

tert-butyl N-[(Z,1R)-1-(4-chlorophenyl)-2-formylpent-2-enyl]carbamate (PubChem CID 135054133) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is tert-butyl N-[(Z,1R)-1-(4-chlorophenyl)-2-formylpent-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z,1R)-1-(4-chlorophenyl)-2-formylpent-2-enyl]carbamate
PubChem CID135054133
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Nametert-butyl N-[(Z,1R)-1-(4-chlorophenyl)-2-formylpent-2-enyl]carbamate
SMILESCC/C=C(\C=O)[C@H](NC(=O)OC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C17H22ClNO3/c1-5-6-13(11-20)15(12-7-9-14(18)10-8-12)19-16(21)22-17(2,3)4/h6-11,15H,5H2,1-4H3,(H,19,21)/b13-6+/t15-/m1/s1
InChIKeyUDERSACFFBLJEL-MRHLJLSQSA-N
XLogP4.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[(3-chlorophenyl)(2-oxocycloheptyl)methyl]carbamate
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tert-butyl N-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxocyclopent-2-en-1-yl]carbamate
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ethyl N-[(4-chlorophenyl)-phenylmethyl]carbamate
CID 50917500
N-(acetoxymethyl)-4-chlorobenzamide
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methyl N-[1-(4-chlorophenyl)-3-oxobutyl]carbamate
CID 16759000
Boc-(R)-3-Amino-3-(4-chlorophenyl)propionic acid
CID 2761722
tert-butyl N-[(1S)-3-(4-chlorophenyl)-2,2-difluoro-3-oxo-1-phenylpropyl]carbamate
CID 135066282
tert-butyl N-[(1S)-1-(4-chlorophenyl)-2-fluoroethyl]carbamate
CID 25030687
Methyl [(1R)-1-(4-chlorophenyl)-3-oxobutyl]carbamate
CID 24094098
Boc-(R)-3-Amino-3-phenylpropanal
CID 11064799
Boc-(S)-3-Amino-3-phenylpropanal
CID 11817535

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z,1R)-1-(4-chlorophenyl)-2-formylpent-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(Z,1R)-1-(4-chlorophenyl)-2-formylpent-2-enyl]carbamate (CID 135054133) is tert-butyl N-[(Z,1R)-1-(4-chlorophenyl)-2-formylpent-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z,1R)-1-(4-chlorophenyl)-2-formylpent-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(Z,1R)-1-(4-chlorophenyl)-2-formylpent-2-enyl]carbamate is CC/C=C(\C=O)[C@H](NC(=O)OC(C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[(Z,1R)-1-(4-chlorophenyl)-2-formylpent-2-enyl]carbamate?
The InChIKey is UDERSACFFBLJEL-MRHLJLSQSA-N. The full InChI is InChI=1S/C17H22ClNO3/c1-5-6-13(11-20)15(12-7-9-14(18)10-8-12)19-16(21)22-17(2,3)4/h6-11,15H,5H2,1-4H3,(H,19,21)/b13-6+/t15-/m1/s1.
What are the key properties of tert-butyl N-[(Z,1R)-1-(4-chlorophenyl)-2-formylpent-2-enyl]carbamate?
tert-butyl N-[(Z,1R)-1-(4-chlorophenyl)-2-formylpent-2-enyl]carbamate has a molecular weight of 323.82 g/mol, XLogP of 4.44, 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,1R)-1-(4-chlorophenyl)-2-formylpent-2-enyl]carbamate is sourced from PubChem (CID 135054133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).