tert-butyl N-[(1S)-1-(1-pent-4-enoylpiperidin-4-yl)ethyl]carbamate

C17H30N2O3 — CID 95614881

IUPACtert-butyl N-[(1S)-1-(1-pent-4-enoylpiperidin-4-yl)ethyl]carbamate
SMILESC=CCCC(=O)N1CCC([C@H](C)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H30N2O3/c1-6-7-8-15(20)19-11-9-14(10-12-19)13(2)18-16(21)22-17(3,4)5/h6,13-14H,1,7-12H2,2-5H3,(H,18,21)/t13-/m0/s1
InChIKeyTWDBKDMOBFWQBY-ZDUSSCGKSA-N
MW310.44 g/mol
LogP3.10
Rot. Bonds5

About tert-butyl N-[(1S)-1-(1-pent-4-enoylpiperidin-4-yl)ethyl]carbamate

tert-butyl N-[(1S)-1-(1-pent-4-enoylpiperidin-4-yl)ethyl]carbamate (PubChem CID 95614881) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(1-pent-4-enoylpiperidin-4-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(1-pent-4-enoylpiperidin-4-yl)ethyl]carbamate
PubChem CID95614881
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Nametert-butyl N-[(1S)-1-(1-pent-4-enoylpiperidin-4-yl)ethyl]carbamate
SMILESC=CCCC(=O)N1CCC([C@H](C)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H30N2O3/c1-6-7-8-15(20)19-11-9-14(10-12-19)13(2)18-16(21)22-17(3,4)5/h6,13-14H,1,7-12H2,2-5H3,(H,18,21)/t13-/m0/s1
InChIKeyTWDBKDMOBFWQBY-ZDUSSCGKSA-N
XLogP3.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(1-pent-4-enoylpiperidin-4-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(1-pent-4-enoylpiperidin-4-yl)ethyl]carbamate (CID 95614881) is tert-butyl N-[(1S)-1-(1-pent-4-enoylpiperidin-4-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(1-pent-4-enoylpiperidin-4-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(1-pent-4-enoylpiperidin-4-yl)ethyl]carbamate is C=CCCC(=O)N1CCC([C@H](C)NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[(1S)-1-(1-pent-4-enoylpiperidin-4-yl)ethyl]carbamate?
The InChIKey is TWDBKDMOBFWQBY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H30N2O3/c1-6-7-8-15(20)19-11-9-14(10-12-19)13(2)18-16(21)22-17(3,4)5/h6,13-14H,1,7-12H2,2-5H3,(H,18,21)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(1-pent-4-enoylpiperidin-4-yl)ethyl]carbamate?
tert-butyl N-[(1S)-1-(1-pent-4-enoylpiperidin-4-yl)ethyl]carbamate has a molecular weight of 310.44 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(1-pent-4-enoylpiperidin-4-yl)ethyl]carbamate is sourced from PubChem (CID 95614881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).