benzyl (3S,4S)-3-hydroxy-4-(methoxyamino)-3,4-dimethylpyrrolidine-1-carboxylate

C15H22N2O4 — CID 10756208

IUPACbenzyl (3S,4S)-3-hydroxy-4-(methoxyamino)-3,4-dimethylpyrrolidine-1-carboxylate
SMILESCON[C@@]1(C)CN(C(=O)OCc2ccccc2)C[C@]1(C)O
InChIInChI=1S/C15H22N2O4/c1-14(16-20-3)10-17(11-15(14,2)19)13(18)21-9-12-7-5-4-6-8-12/h4-8,16,19H,9-11H2,1-3H3/t14-,15-/m0/s1
InChIKeyYAVFMOZCQDXOSZ-GJZGRUSLSA-N
MW294.35 g/mol
LogP1.30
Rot. Bonds4

About benzyl (3S,4S)-3-hydroxy-4-(methoxyamino)-3,4-dimethylpyrrolidine-1-carboxylate

benzyl (3S,4S)-3-hydroxy-4-(methoxyamino)-3,4-dimethylpyrrolidine-1-carboxylate (PubChem CID 10756208) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is benzyl (3S,4S)-3-hydroxy-4-(methoxyamino)-3,4-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4S)-3-hydroxy-4-(methoxyamino)-3,4-dimethylpyrrolidine-1-carboxylate
PubChem CID10756208
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Namebenzyl (3S,4S)-3-hydroxy-4-(methoxyamino)-3,4-dimethylpyrrolidine-1-carboxylate
SMILESCON[C@@]1(C)CN(C(=O)OCc2ccccc2)C[C@]1(C)O
InChIInChI=1S/C15H22N2O4/c1-14(16-20-3)10-17(11-15(14,2)19)13(18)21-9-12-7-5-4-6-8-12/h4-8,16,19H,9-11H2,1-3H3/t14-,15-/m0/s1
InChIKeyYAVFMOZCQDXOSZ-GJZGRUSLSA-N
XLogP1.30
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylate
CID 91666202
benzyl 3-ethoxy-3-methylazetidine-1-carboxylate
CID 130804628
1-O-benzyl 3-O-methyl (3S)-3-methylpyrrolidine-1,3-dicarboxylate
CID 97294876
benzyl 3,3-difluoro-4-(methanesulfonamido)-4-methylpyrrolidine-1-carboxylate
CID 171651383
(3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 71814981
benzyl 3-fluoro-3-formylazetidine-1-carboxylate
CID 105498785
benzyl 3-methyl-3-methylsulfonyloxyazetidine-1-carboxylate
CID 71304130
benzyl 3-methyl-3-(methylsulfinylmethyl)azetidine-1-carboxylate
CID 167741929
benzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 101067345
3-(hydroxymethyl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 68530600
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
3-tert-butyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 91090343

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4S)-3-hydroxy-4-(methoxyamino)-3,4-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S,4S)-3-hydroxy-4-(methoxyamino)-3,4-dimethylpyrrolidine-1-carboxylate (CID 10756208) is benzyl (3S,4S)-3-hydroxy-4-(methoxyamino)-3,4-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4S)-3-hydroxy-4-(methoxyamino)-3,4-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4S)-3-hydroxy-4-(methoxyamino)-3,4-dimethylpyrrolidine-1-carboxylate is CON[C@@]1(C)CN(C(=O)OCc2ccccc2)C[C@]1(C)O.
What is the InChIKey of benzyl (3S,4S)-3-hydroxy-4-(methoxyamino)-3,4-dimethylpyrrolidine-1-carboxylate?
The InChIKey is YAVFMOZCQDXOSZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-14(16-20-3)10-17(11-15(14,2)19)13(18)21-9-12-7-5-4-6-8-12/h4-8,16,19H,9-11H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of benzyl (3S,4S)-3-hydroxy-4-(methoxyamino)-3,4-dimethylpyrrolidine-1-carboxylate?
benzyl (3S,4S)-3-hydroxy-4-(methoxyamino)-3,4-dimethylpyrrolidine-1-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4S)-3-hydroxy-4-(methoxyamino)-3,4-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 10756208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).