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

C21H29NO4 — CID 56958277

IUPACtert-butyl N-[(1R)-1-[(4R)-2-phenyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate
SMILESC=CC[C@H]([C@@H]1COC(c2ccccc2)O1)N(CC=C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H29NO4/c1-6-11-17(22(14-7-2)20(23)26-21(3,4)5)18-15-24-19(25-18)16-12-9-8-10-13-16/h6-10,12-13,17-19H,1-2,11,14-15H2,3-5H3/t17-,18+,19?/m1/s1
InChIKeyUAYKCLJLEYTPJR-YTYFACEESA-N
MW359.47 g/mol
LogP4.47
Rot. Bonds7

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

tert-butyl N-[(1R)-1-[(4R)-2-phenyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate (PubChem CID 56958277) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[(4R)-2-phenyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[(4R)-2-phenyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate
PubChem CID56958277
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Nametert-butyl N-[(1R)-1-[(4R)-2-phenyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate
SMILESC=CC[C@H]([C@@H]1COC(c2ccccc2)O1)N(CC=C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H29NO4/c1-6-11-17(22(14-7-2)20(23)26-21(3,4)5)18-15-24-19(25-18)16-12-9-8-10-13-16/h6-10,12-13,17-19H,1-2,11,14-15H2,3-5H3/t17-,18+,19?/m1/s1
InChIKeyUAYKCLJLEYTPJR-YTYFACEESA-N
XLogP4.47
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.47
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

(2,2-Dimethoxyethyl)methylcarbamic acid benzyl ester
CID 58058121
1-(2,2-diphenyl-1,3-dioxolan-4-yl)-N,N-dimethylethanamine
CID 44462226
benzyl (3aS,7R,7aR)-7-fluoro-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 134934373
Benzyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate
CID 3090877
tert-butyl (2R)-2-(phenylmethoxymethyl)aziridine-1-carboxylate
CID 11821454
Benzyl 3-acetyloxypyrrolidine-1-carboxylate
CID 15086786
(S)-3-Benzyl 5-methyl 2,2-dimethyloxazolidine-3,5-dicarboxylate
CID 15127540
tert-butyl (4S)-2,2-dimethyl-4-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-oxazolidine-3-carboxylate
CID 44185331
Benzyl 4-ethenyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 72765975
Benzyl 4-(1-hydroxycyclopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 72970328
tert-butyl (4S)-2,2-dimethyl-4-[(1R)-1-phenylmethoxybut-3-enyl]-1,3-oxazolidine-3-carboxylate
CID 134834979
Ethyl 4,4-dimethoxy-3-(phenylmethoxy)piperidine-1-carboxylate
CID 3019743

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[(4R)-2-phenyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[(4R)-2-phenyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate (CID 56958277) is tert-butyl N-[(1R)-1-[(4R)-2-phenyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[(4R)-2-phenyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[(4R)-2-phenyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate is C=CC[C@H]([C@@H]1COC(c2ccccc2)O1)N(CC=C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R)-1-[(4R)-2-phenyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate?
The InChIKey is UAYKCLJLEYTPJR-YTYFACEESA-N. The full InChI is InChI=1S/C21H29NO4/c1-6-11-17(22(14-7-2)20(23)26-21(3,4)5)18-15-24-19(25-18)16-12-9-8-10-13-16/h6-10,12-13,17-19H,1-2,11,14-15H2,3-5H3/t17-,18+,19?/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-[(4R)-2-phenyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate?
tert-butyl N-[(1R)-1-[(4R)-2-phenyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate has a molecular weight of 359.47 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[(4R)-2-phenyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 56958277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).