benzyl (2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate

C17H25N3O3 — CID 66564868

IUPACbenzyl (2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate
SMILESC[C@H](N)C(=O)N(C)C[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H25N3O3/c1-13(18)16(21)19(2)11-15-9-6-10-20(15)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
InChIKeyBXEBNNKBZYDGEF-ZFWWWQNUSA-N
MW319.40 g/mol
LogP1.59
Rot. Bonds5

About benzyl (2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 66564868) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID66564868
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Namebenzyl (2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate
SMILESC[C@H](N)C(=O)N(C)C[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H25N3O3/c1-13(18)16(21)19(2)11-15-9-6-10-20(15)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
InChIKeyBXEBNNKBZYDGEF-ZFWWWQNUSA-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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Related Compounds

benzyl (2R)-2-[[[(2S)-2-amino-3-methylbutanoyl]-methylamino]methyl]piperidine-1-carboxylate
CID 96552735
benzyl (2R)-2-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 96552692
benzyl (2S)-2-[[(2-aminoacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66564793
benzyl (2S)-2-[[(2-chloroacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66564718
benzyl N-[[(2R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate
CID 96554000
benzyl 2-[[(2-aminoacetyl)-methylamino]methyl]piperidine-1-carboxylate
CID 66564799
benzyl 2-[[2-hydroxyethyl(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 66564283
benzyl 2-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate
CID 66564724
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
2-amino-N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-N-methylpropanamide
CID 121226071
benzyl (2R)-2-[[(2-aminoacetyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 96552631

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate (CID 66564868) is benzyl (2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate is C[C@H](N)C(=O)N(C)C[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is BXEBNNKBZYDGEF-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-13(18)16(21)19(2)11-15-9-6-10-20(15)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 (2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate 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 (2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66564868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).