methyl N-[(E,1S)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate

C14H23NO4 — CID 101410920

IUPACmethyl N-[(E,1S)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate
SMILESC=C[C@@H]1OC(C)(C)O[C@H]1[C@H](/C=C/CC)NC(=O)OC
InChIInChI=1S/C14H23NO4/c1-6-8-9-10(15-13(16)17-5)12-11(7-2)18-14(3,4)19-12/h7-12H,2,6H2,1,3-5H3,(H,15,16)/b9-8+/t10-,11-,12-/m0/s1
InChIKeyFDTFAQUEFZMDAU-WCEKOLQBSA-N
MW269.34 g/mol
LogP2.38
Rot. Bonds5

About methyl N-[(E,1S)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate

methyl N-[(E,1S)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate (PubChem CID 101410920) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is methyl N-[(E,1S)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E,1S)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate
PubChem CID101410920
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Namemethyl N-[(E,1S)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate
SMILESC=C[C@@H]1OC(C)(C)O[C@H]1[C@H](/C=C/CC)NC(=O)OC
InChIInChI=1S/C14H23NO4/c1-6-8-9-10(15-13(16)17-5)12-11(7-2)18-14(3,4)19-12/h7-12H,2,6H2,1,3-5H3,(H,15,16)/b9-8+/t10-,11-,12-/m0/s1
InChIKeyFDTFAQUEFZMDAU-WCEKOLQBSA-N
XLogP2.38
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]methyl]carbamate
CID 21574048
tert-butyl N-[(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(2R,5R)-5-methyl-2,5-dihydrofuran-2-yl]methyl]carbamate
CID 21574053
tert-butyl N-[(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(2R)-5,5-dimethyl-2H-furan-2-yl]methyl]carbamate
CID 21574061
methyl N-[(1S,4R,5R)-4,5-bis(methoxymethoxy)cyclopent-2-en-1-yl]carbamate
CID 24754572
methyl (2E,6R)-4-(methoxycarbonylamino)-5,6-bis(methoxymethoxy)octa-2,7-dienoate
CID 135071681
methyl N-[(3R,6E)-3,4-bis(methoxymethoxy)-8-oxonona-1,6-dien-5-yl]carbamate
CID 135073081
tert-butyl N-[(3aS,4R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate
CID 166449021
[(3aS,4R,7S,7aR)-7-(methoxycarbonylamino)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
CID 11781092
[(3aS,4S,7S,7aR)-7-(methoxycarbonylamino)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
CID 102400887
[(3aR,4S,7R,7aS)-7-(methoxycarbonylamino)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
CID 22831475
[7-(Methoxycarbonylamino)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
CID 4657545
tert-butyl N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate
CID 10447597

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E,1S)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate?
The IUPAC name of methyl N-[(E,1S)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate (CID 101410920) is methyl N-[(E,1S)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate.
What is the SMILES notation for methyl N-[(E,1S)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate?
The canonical SMILES for methyl N-[(E,1S)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate is C=C[C@@H]1OC(C)(C)O[C@H]1[C@H](/C=C/CC)NC(=O)OC.
What is the InChIKey of methyl N-[(E,1S)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate?
The InChIKey is FDTFAQUEFZMDAU-WCEKOLQBSA-N. The full InChI is InChI=1S/C14H23NO4/c1-6-8-9-10(15-13(16)17-5)12-11(7-2)18-14(3,4)19-12/h7-12H,2,6H2,1,3-5H3,(H,15,16)/b9-8+/t10-,11-,12-/m0/s1.
What are the key properties of methyl N-[(E,1S)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate?
methyl N-[(E,1S)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate has a molecular weight of 269.34 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E,1S)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate is sourced from PubChem (CID 101410920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).