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

C17H22ClNO3 — CID 23642780

IUPACtert-butyl N-[(E,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-IIEJUSTOSA-N
MW323.82 g/mol
LogP4.44
Rot. Bonds5

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

tert-butyl N-[(E,1R)-1-(4-chlorophenyl)-2-formylpent-2-enyl]carbamate (PubChem CID 23642780) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is tert-butyl N-[(E,1R)-1-(4-chlorophenyl)-2-formylpent-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,1R)-1-(4-chlorophenyl)-2-formylpent-2-enyl]carbamate
PubChem CID23642780
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Nametert-butyl N-[(E,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-IIEJUSTOSA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,1R)-1-(4-chlorophenyl)-2-formylpent-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E,1R)-1-(4-chlorophenyl)-2-formylpent-2-enyl]carbamate (CID 23642780) is tert-butyl N-[(E,1R)-1-(4-chlorophenyl)-2-formylpent-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,1R)-1-(4-chlorophenyl)-2-formylpent-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E,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-[(E,1R)-1-(4-chlorophenyl)-2-formylpent-2-enyl]carbamate?
The InChIKey is UDERSACFFBLJEL-IIEJUSTOSA-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-[(E,1R)-1-(4-chlorophenyl)-2-formylpent-2-enyl]carbamate?
tert-butyl N-[(E,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-[(E,1R)-1-(4-chlorophenyl)-2-formylpent-2-enyl]carbamate is sourced from PubChem (CID 23642780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).