benzyl N-(3,3-dimethoxy-4-methylpyrrolidin-1-yl)carbamate

C15H22N2O4 — CID 57034253

IUPACbenzyl N-(3,3-dimethoxy-4-methylpyrrolidin-1-yl)carbamate
SMILESCOC1(OC)CN(NC(=O)OCc2ccccc2)CC1C
InChIInChI=1S/C15H22N2O4/c1-12-9-17(11-15(12,19-2)20-3)16-14(18)21-10-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,16,18)
InChIKeyUSGOAKGXYNNRSY-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.77
Rot. Bonds5

About benzyl N-(3,3-dimethoxy-4-methylpyrrolidin-1-yl)carbamate

benzyl N-(3,3-dimethoxy-4-methylpyrrolidin-1-yl)carbamate (PubChem CID 57034253) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is benzyl N-(3,3-dimethoxy-4-methylpyrrolidin-1-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(3,3-dimethoxy-4-methylpyrrolidin-1-yl)carbamate
PubChem CID57034253
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Namebenzyl N-(3,3-dimethoxy-4-methylpyrrolidin-1-yl)carbamate
SMILESCOC1(OC)CN(NC(=O)OCc2ccccc2)CC1C
InChIInChI=1S/C15H22N2O4/c1-12-9-17(11-15(12,19-2)20-3)16-14(18)21-10-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,16,18)
InChIKeyUSGOAKGXYNNRSY-UHFFFAOYSA-N
XLogP1.77
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(3-methyl-2-oxopyrrolidin-1-yl)carbamate
CID 142686374
benzyl N-piperidin-1-ylcarbamate
CID 3770567
benzyl N-morpholin-4-ylcarbamate
CID 54530052
benzyl N-[4-(hydroxymethyl)piperidin-1-yl]carbamate
CID 70001359
benzyl N-[(4S,5R)-3,3-dimethoxy-5-methyloxan-4-yl]carbamate
CID 59984503
benzyl (2R,5S)-5-methoxy-2-methylpiperidine-1-carboxylate
CID 130369185
methyl 4-oxo-1-(phenylmethoxycarbonylamino)azetidine-2-carboxylate
CID 70468234
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
benzyl 1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 86678243
benzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 101067345
benzyl (3R)-3-hydroxy-4,4-dimethoxypiperidine-1-carboxylate
CID 102421396
2-O-benzyl 1-O-methyl (1R,2R,4R)-4-methoxycyclopentane-1,2-dicarboxylate
CID 153256212

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3,3-dimethoxy-4-methylpyrrolidin-1-yl)carbamate?
The IUPAC name of benzyl N-(3,3-dimethoxy-4-methylpyrrolidin-1-yl)carbamate (CID 57034253) is benzyl N-(3,3-dimethoxy-4-methylpyrrolidin-1-yl)carbamate.
What is the SMILES notation for benzyl N-(3,3-dimethoxy-4-methylpyrrolidin-1-yl)carbamate?
The canonical SMILES for benzyl N-(3,3-dimethoxy-4-methylpyrrolidin-1-yl)carbamate is COC1(OC)CN(NC(=O)OCc2ccccc2)CC1C.
What is the InChIKey of benzyl N-(3,3-dimethoxy-4-methylpyrrolidin-1-yl)carbamate?
The InChIKey is USGOAKGXYNNRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-12-9-17(11-15(12,19-2)20-3)16-14(18)21-10-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,16,18).
What are the key properties of benzyl N-(3,3-dimethoxy-4-methylpyrrolidin-1-yl)carbamate?
benzyl N-(3,3-dimethoxy-4-methylpyrrolidin-1-yl)carbamate has a molecular weight of 294.35 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3,3-dimethoxy-4-methylpyrrolidin-1-yl)carbamate is sourced from PubChem (CID 57034253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).