tert-butyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate

C17H29NO4 — CID 101453461

IUPACtert-butyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate
SMILESC=CCC([C@H]1COC(C)(C)O1)N(CC=C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO4/c1-8-10-13(14-12-20-17(6,7)21-14)18(11-9-2)15(19)22-16(3,4)5/h8-9,13-14H,1-2,10-12H2,3-7H3/t13?,14-/m1/s1
InChIKeyXVYMBGZGOUCIQP-ARLHGKGLSA-N
MW311.42 g/mol
LogP3.51
Rot. Bonds6

About tert-butyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate

tert-butyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate (PubChem CID 101453461) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is tert-butyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate
PubChem CID101453461
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Nametert-butyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate
SMILESC=CCC([C@H]1COC(C)(C)O1)N(CC=C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO4/c1-8-10-13(14-12-20-17(6,7)21-14)18(11-9-2)15(19)22-16(3,4)5/h8-9,13-14H,1-2,10-12H2,3-7H3/t13?,14-/m1/s1
InChIKeyXVYMBGZGOUCIQP-ARLHGKGLSA-N
XLogP3.51
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate (CID 101453461) is tert-butyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate is C=CCC([C@H]1COC(C)(C)O1)N(CC=C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate?
The InChIKey is XVYMBGZGOUCIQP-ARLHGKGLSA-N. The full InChI is InChI=1S/C17H29NO4/c1-8-10-13(14-12-20-17(6,7)21-14)18(11-9-2)15(19)22-16(3,4)5/h8-9,13-14H,1-2,10-12H2,3-7H3/t13?,14-/m1/s1.
What are the key properties of tert-butyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate?
tert-butyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate has a molecular weight of 311.42 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 101453461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).