benzyl N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]carbamate

C15H18N2O4 — CID 3063133

IUPACbenzyl N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESO=C[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C15H18N2O4/c18-10-13-7-4-8-17(13)14(19)9-16-15(20)21-11-12-5-2-1-3-6-12/h1-3,5-6,10,13H,4,7-9,11H2,(H,16,20)/t13-/m0/s1
InChIKeyABRSIVSXNGBDME-ZDUSSCGKSA-N
MW290.32 g/mol
LogP1.10
Rot. Bonds5

About benzyl N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]carbamate

benzyl N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 3063133) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is benzyl N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID3063133
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Namebenzyl N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESO=C[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C15H18N2O4/c18-10-13-7-4-8-17(13)14(19)9-16-15(20)21-11-12-5-2-1-3-6-12/h1-3,5-6,10,13H,4,7-9,11H2,(H,16,20)/t13-/m0/s1
InChIKeyABRSIVSXNGBDME-ZDUSSCGKSA-N
XLogP1.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 3063133) is benzyl N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]carbamate is O=C[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is ABRSIVSXNGBDME-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18N2O4/c18-10-13-7-4-8-17(13)14(19)9-16-15(20)21-11-12-5-2-1-3-6-12/h1-3,5-6,10,13H,4,7-9,11H2,(H,16,20)/t13-/m0/s1.
What are the key properties of benzyl N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
benzyl N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 290.32 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 3063133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).