benzyl (2S)-2-formyl-2-methylpyrrolidine-1-carboxylate

C14H17NO3 — CID 86625219

IUPACbenzyl (2S)-2-formyl-2-methylpyrrolidine-1-carboxylate
SMILESC[C@@]1(C=O)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO3/c1-14(11-16)8-5-9-15(14)13(17)18-10-12-6-3-2-4-7-12/h2-4,6-7,11H,5,8-10H2,1H3/t14-/m0/s1
InChIKeyQNTYQLSRCCCAHC-AWEZNQCLSA-N
MW247.29 g/mol
LogP2.38
Rot. Bonds3

About benzyl (2S)-2-formyl-2-methylpyrrolidine-1-carboxylate

benzyl (2S)-2-formyl-2-methylpyrrolidine-1-carboxylate (PubChem CID 86625219) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is benzyl (2S)-2-formyl-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-formyl-2-methylpyrrolidine-1-carboxylate
PubChem CID86625219
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namebenzyl (2S)-2-formyl-2-methylpyrrolidine-1-carboxylate
SMILESC[C@@]1(C=O)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO3/c1-14(11-16)8-5-9-15(14)13(17)18-10-12-6-3-2-4-7-12/h2-4,6-7,11H,5,8-10H2,1H3/t14-/m0/s1
InChIKeyQNTYQLSRCCCAHC-AWEZNQCLSA-N
XLogP2.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.38
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

(2R)-2-ethoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70104590
1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
CID 86326307
benzyl (2S)-2-methyl-2-(2-oxoethylcarbamoyl)pyrrolidine-1-carboxylate
CID 59548489
benzyl 2,2-diphenylpyrrolidine-1-carboxylate
CID 166443554
dibenzyl 2-hydroxypyrrolidine-1,2-dicarboxylate
CID 22215050
1-O-benzyl 2-O-methyl 2-methylpiperidine-1,2-dicarboxylate
CID 25194780
benzyl (2S)-2-methyl-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate
CID 24777003
benzyl 2-acetyl-2-(sulfanylmethyl)pyrrolidine-1-carboxylate
CID 23316670
benzyl 2-hydroxy-2-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 141321626
benzyl 2-propan-2-yl-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 126752953
dibenzyl (2S)-2-carbonochloridoylpyrrolidine-1,2-dicarboxylate
CID 151279854
1-O-benzyl 2-O-methyl 2-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 10709551

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-formyl-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-formyl-2-methylpyrrolidine-1-carboxylate (CID 86625219) is benzyl (2S)-2-formyl-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-formyl-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-formyl-2-methylpyrrolidine-1-carboxylate is C[C@@]1(C=O)CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-formyl-2-methylpyrrolidine-1-carboxylate?
The InChIKey is QNTYQLSRCCCAHC-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H17NO3/c1-14(11-16)8-5-9-15(14)13(17)18-10-12-6-3-2-4-7-12/h2-4,6-7,11H,5,8-10H2,1H3/t14-/m0/s1.
What are the key properties of benzyl (2S)-2-formyl-2-methylpyrrolidine-1-carboxylate?
benzyl (2S)-2-formyl-2-methylpyrrolidine-1-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-formyl-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 86625219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).