[(1S,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl] acetate

C16H27NO6 — CID 11209680

IUPAC[(1S,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl] acetate
SMILESC=C[C@H](OC(C)=O)[C@H](NC(=O)OC(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H27NO6/c1-8-11(21-10(2)18)13(12-9-20-16(6,7)22-12)17-14(19)23-15(3,4)5/h8,11-13H,1,9H2,2-7H3,(H,17,19)/t11-,12+,13-/m0/s1
InChIKeyVVTZAIDNMNNAOF-XQQFMLRXSA-N
MW329.39 g/mol
LogP2.15
Rot. Bonds5

About [(1S,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl] acetate

[(1S,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl] acetate (PubChem CID 11209680) has the molecular formula C16H27NO6 and a molecular weight of 329.39 g/mol. Its IUPAC name is [(1S,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl] acetate
PubChem CID11209680
Molecular FormulaC16H27NO6
Molecular Weight329.39 g/mol
Exact Mass329.18
IUPAC Name[(1S,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl] acetate
SMILESC=C[C@H](OC(C)=O)[C@H](NC(=O)OC(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H27NO6/c1-8-11(21-10(2)18)13(12-9-20-16(6,7)22-12)17-14(19)23-15(3,4)5/h8,11-13H,1,9H2,2-7H3,(H,17,19)/t11-,12+,13-/m0/s1
InChIKeyVVTZAIDNMNNAOF-XQQFMLRXSA-N
XLogP2.15
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl] acetate with MolForge

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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
tert-butyl N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate
CID 52916322
Tert-butyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-(prop-2-enoxycarbonylamino)propanoate
CID 18465787
tert-butyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(prop-2-enoxycarbonylamino)propanoate
CID 58356984
[(2R,5S)-5-methyl-4-(prop-2-enoxycarbonylamino)oxolan-2-yl] acetate
CID 173718906
tert-butyl N-[(1R,2S)-1-[(4S,5S)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]-2-hydroxypropyl]carbamate
CID 9973014
tert-butyl N-[(1R)-1-[(4R,5S)-5-ethenyl-2-oxo-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate
CID 10423418
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
[(2R)-2-[(4R,5R)-2,2-dimethyl-5-[(E)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate
CID 10994681
tert-butyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate
CID 11254266

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl] acetate?
The IUPAC name of [(1S,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl] acetate (CID 11209680) is [(1S,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl] acetate.
What is the SMILES notation for [(1S,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl] acetate?
The canonical SMILES for [(1S,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl] acetate is C=C[C@H](OC(C)=O)[C@H](NC(=O)OC(C)(C)C)[C@H]1COC(C)(C)O1.
What is the InChIKey of [(1S,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl] acetate?
The InChIKey is VVTZAIDNMNNAOF-XQQFMLRXSA-N. The full InChI is InChI=1S/C16H27NO6/c1-8-11(21-10(2)18)13(12-9-20-16(6,7)22-12)17-14(19)23-15(3,4)5/h8,11-13H,1,9H2,2-7H3,(H,17,19)/t11-,12+,13-/m0/s1.
What are the key properties of [(1S,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl] acetate?
[(1S,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl] acetate has a molecular weight of 329.39 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl] acetate is sourced from PubChem (CID 11209680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).