benzyl 2-(2-methyl-1-oxopropan-2-yl)pyrrolidine-1-carboxylate

C16H21NO3 — CID 135014037

IUPACbenzyl 2-(2-methyl-1-oxopropan-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C=O)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO3/c1-16(2,12-18)14-9-6-10-17(14)15(19)20-11-13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3
InChIKeyDCMFXZGLDREQQH-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.01
Rot. Bonds4

About benzyl 2-(2-methyl-1-oxopropan-2-yl)pyrrolidine-1-carboxylate

benzyl 2-(2-methyl-1-oxopropan-2-yl)pyrrolidine-1-carboxylate (PubChem CID 135014037) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is benzyl 2-(2-methyl-1-oxopropan-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(2-methyl-1-oxopropan-2-yl)pyrrolidine-1-carboxylate
PubChem CID135014037
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namebenzyl 2-(2-methyl-1-oxopropan-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C=O)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO3/c1-16(2,12-18)14-9-6-10-17(14)15(19)20-11-13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3
InChIKeyDCMFXZGLDREQQH-UHFFFAOYSA-N
XLogP3.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-(trifluoromethyl)azepane-1-carboxylate
CID 72545628
benzyl (2S)-2-[[(2S)-2-formylpyrrolidin-1-yl]-dimethoxymethyl]pyrrolidine-1-carboxylate
CID 130298502
benzyl (2S)-2-[(2S)-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 50899991
benzyl 2-[(4-tert-butylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 91182280
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl 4-hydroxy-2-methylazepane-1-carboxylate
CID 118230323
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
benzyl (2S,3S)-3-(aminomethyl)-2-methylpiperidine-1-carboxylate
CID 125117167
benzyl (2S)-2-ethynylpyrrolidine-1-carboxylate
CID 101484973
benzyl 2,4-dimethylazepane-1-carboxylate
CID 118248110
benzyl (2S,3R)-3-amino-2-methylpiperidine-1-carboxylate
CID 67432326
3-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 66624873

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-methyl-1-oxopropan-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-(2-methyl-1-oxopropan-2-yl)pyrrolidine-1-carboxylate (CID 135014037) is benzyl 2-(2-methyl-1-oxopropan-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(2-methyl-1-oxopropan-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-(2-methyl-1-oxopropan-2-yl)pyrrolidine-1-carboxylate is CC(C)(C=O)C1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(2-methyl-1-oxopropan-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is DCMFXZGLDREQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-16(2,12-18)14-9-6-10-17(14)15(19)20-11-13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3.
What are the key properties of benzyl 2-(2-methyl-1-oxopropan-2-yl)pyrrolidine-1-carboxylate?
benzyl 2-(2-methyl-1-oxopropan-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-methyl-1-oxopropan-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 135014037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).