benzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate

C19H26N2O4 — CID 3063134

IUPACbenzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C19H26N2O4/c1-14(2)11-17(18(23)21-10-6-9-16(21)12-22)20-19(24)25-13-15-7-4-3-5-8-15/h3-5,7-8,12,14,16-17H,6,9-11,13H2,1-2H3,(H,20,24)/t16-,17-/m0/s1
InChIKeyZYHFAZNBTZHBRE-IRXDYDNUSA-N
MW346.43 g/mol
LogP2.52
Rot. Bonds7

About benzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 3063134) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID3063134
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Namebenzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C19H26N2O4/c1-14(2)11-17(18(23)21-10-6-9-16(21)12-22)20-19(24)25-13-15-7-4-3-5-8-15/h3-5,7-8,12,14,16-17H,6,9-11,13H2,1-2H3,(H,20,24)/t16-,17-/m0/s1
InChIKeyZYHFAZNBTZHBRE-IRXDYDNUSA-N
XLogP2.52
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.52
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-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate (CID 3063134) is benzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C=O.
What is the InChIKey of benzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is ZYHFAZNBTZHBRE-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-14(2)11-17(18(23)21-10-6-9-16(21)12-22)20-19(24)25-13-15-7-4-3-5-8-15/h3-5,7-8,12,14,16-17H,6,9-11,13H2,1-2H3,(H,20,24)/t16-,17-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 346.43 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 3063134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).