methyl (3S)-3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

C16H23NO5 — CID 15476753

IUPACmethyl (3S)-3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESCOC(=O)C[C@@H]([C@H]1COC(C)(C)O1)N(O)Cc1ccccc1
InChIInChI=1S/C16H23NO5/c1-16(2)21-11-14(22-16)13(9-15(18)20-3)17(19)10-12-7-5-4-6-8-12/h4-8,13-14,19H,9-11H2,1-3H3/t13-,14+/m0/s1
InChIKeyDLGFDLUDVBKXPK-UONOGXRCSA-N
MW309.36 g/mol
LogP1.96
Rot. Bonds6

About methyl (3S)-3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

methyl (3S)-3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (PubChem CID 15476753) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is methyl (3S)-3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
PubChem CID15476753
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Namemethyl (3S)-3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESCOC(=O)C[C@@H]([C@H]1COC(C)(C)O1)N(O)Cc1ccccc1
InChIInChI=1S/C16H23NO5/c1-16(2)21-11-14(22-16)13(9-15(18)20-3)17(19)10-12-7-5-4-6-8-12/h4-8,13-14,19H,9-11H2,1-3H3/t13-,14+/m0/s1
InChIKeyDLGFDLUDVBKXPK-UONOGXRCSA-N
XLogP1.96
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10516661
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10540497
ethyl (3S,5S)-2-benzyl-5-ethoxy-1,2-oxazolidine-3-carboxylate
CID 10660312
ethyl (3S,5S)-2-benzyl-5-methoxy-5-methyl-1,2-oxazolidine-3-carboxylate
CID 10660313
tert-butyl (3R,5S)-2-benzyl-5-ethoxy-1,2-oxazolidine-3-carboxylate
CID 10733533
ethyl (3R,5S)-2-benzyl-5-ethoxy-1,2-oxazolidine-3-carboxylate
CID 10779047
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-one
CID 10901884
ethyl (3R,5S)-2-benzyl-5-methoxy-5-methyl-1,2-oxazolidine-3-carboxylate
CID 10912885
(3R,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-1,2-oxazolidin-5-one
CID 10935188
[(3R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 10958212
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]hydroxylamine
CID 11065282
N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]hydroxylamine
CID 11076292

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The IUPAC name of methyl (3S)-3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (CID 15476753) is methyl (3S)-3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.
What is the SMILES notation for methyl (3S)-3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The canonical SMILES for methyl (3S)-3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is COC(=O)C[C@@H]([C@H]1COC(C)(C)O1)N(O)Cc1ccccc1.
What is the InChIKey of methyl (3S)-3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The InChIKey is DLGFDLUDVBKXPK-UONOGXRCSA-N. The full InChI is InChI=1S/C16H23NO5/c1-16(2)21-11-14(22-16)13(9-15(18)20-3)17(19)10-12-7-5-4-6-8-12/h4-8,13-14,19H,9-11H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of methyl (3S)-3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
methyl (3S)-3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate has a molecular weight of 309.36 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is sourced from PubChem (CID 15476753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).