benzyl N-[[(2R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate

C17H25N3O3 — CID 96554000

IUPACbenzyl N-[[(2R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate
SMILESC[C@H](N)C(=O)N1CCC[C@@H]1CN(C)C(=O)OCc1ccccc1
InChIInChI=1S/C17H25N3O3/c1-13(18)16(21)20-10-6-9-15(20)11-19(2)17(22)23-12-14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-12,18H2,1-2H3/t13-,15+/m0/s1
InChIKeyKONBXNRWYUKTKY-DZGCQCFKSA-N
MW319.40 g/mol
LogP1.59
Rot. Bonds5

About benzyl N-[[(2R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate

benzyl N-[[(2R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate (PubChem CID 96554000) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is benzyl N-[[(2R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[[(2R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate
PubChem CID96554000
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Namebenzyl N-[[(2R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate
SMILESC[C@H](N)C(=O)N1CCC[C@@H]1CN(C)C(=O)OCc1ccccc1
InChIInChI=1S/C17H25N3O3/c1-13(18)16(21)20-10-6-9-15(20)11-19(2)17(22)23-12-14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-12,18H2,1-2H3/t13-,15+/m0/s1
InChIKeyKONBXNRWYUKTKY-DZGCQCFKSA-N
XLogP1.59
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(2R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[[(2R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate (CID 96554000) is benzyl N-[[(2R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[[(2R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[[(2R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate is C[C@H](N)C(=O)N1CCC[C@@H]1CN(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[[(2R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate?
The InChIKey is KONBXNRWYUKTKY-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-13(18)16(21)20-10-6-9-15(20)11-19(2)17(22)23-12-14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-12,18H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of benzyl N-[[(2R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate?
benzyl N-[[(2R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate has a molecular weight of 319.40 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(2R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 96554000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).