tert-butyl N-but-3-enyl-N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate

C17H29NO4 — CID 135030709

IUPACtert-butyl N-but-3-enyl-N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate
SMILESC=CCCN(C[C@@H]1OC(C)(C)O[C@@H]1C=C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO4/c1-8-10-11-18(15(19)22-16(3,4)5)12-14-13(9-2)20-17(6,7)21-14/h8-9,13-14H,1-2,10-12H2,3-7H3/t13-,14+/m1/s1
InChIKeyGDWGQMDULGTJGQ-KGLIPLIRSA-N
MW311.42 g/mol
LogP3.51
Rot. Bonds6

About tert-butyl N-but-3-enyl-N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate

tert-butyl N-but-3-enyl-N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate (PubChem CID 135030709) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is tert-butyl N-but-3-enyl-N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-but-3-enyl-N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate
PubChem CID135030709
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Nametert-butyl N-but-3-enyl-N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate
SMILESC=CCCN(C[C@@H]1OC(C)(C)O[C@@H]1C=C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO4/c1-8-10-11-18(15(19)22-16(3,4)5)12-14-13(9-2)20-17(6,7)21-14/h8-9,13-14H,1-2,10-12H2,3-7H3/t13-,14+/m1/s1
InChIKeyGDWGQMDULGTJGQ-KGLIPLIRSA-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'}

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Related Compounds

tert-butyl (4S)-4-[(4S,5R)-5-ethenyl-2-oxo-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11846583
tert-butyl (4R)-4-[(4S,5R)-5-ethenyl-2-oxo-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 90987068
tert-butyl N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-prop-2-enylcarbamate
CID 135031111
tert-butyl (3aS,8Z,9aR)-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocine-5-carboxylate
CID 135043356
tert-butyl (3aS,8aR)-2,2-dimethyl-3a,4,6,8a-tetrahydro-[1,3]dioxolo[4,5-c]azepine-5-carboxylate
CID 135043372
tert-butyl (4S)-4-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11484227
4-Allyloxycarbonyl-2-(2-methyl-1,3-dioxolan-2-yl)morpholine
CID 15117304
tert-butyl N-[(1R)-1-[(4R,5S)-5-ethenyl-2-oxo-1,3-dioxolan-4-yl]-2-methoxyethyl]-N-methylcarbamate
CID 10017736
tert-butyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-N-prop-2-enylcarbamate
CID 11208719
tert-butyl N-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-N-prop-2-enylcarbamate
CID 11426484
tert-butyl (4S)-4-(5-ethenyl-2-oxo-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11846584
tert-butyl N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enyl]-N-prop-2-enylcarbamate
CID 72751537

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-but-3-enyl-N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-but-3-enyl-N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate (CID 135030709) is tert-butyl N-but-3-enyl-N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-but-3-enyl-N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-but-3-enyl-N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate is C=CCCN(C[C@@H]1OC(C)(C)O[C@@H]1C=C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-but-3-enyl-N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate?
The InChIKey is GDWGQMDULGTJGQ-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H29NO4/c1-8-10-11-18(15(19)22-16(3,4)5)12-14-13(9-2)20-17(6,7)21-14/h8-9,13-14H,1-2,10-12H2,3-7H3/t13-,14+/m1/s1.
What are the key properties of tert-butyl N-but-3-enyl-N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate?
tert-butyl N-but-3-enyl-N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate 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-but-3-enyl-N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate is sourced from PubChem (CID 135030709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).