benzyl (2R)-2-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate

C19H29N3O3 — CID 96552692

IUPACbenzyl (2R)-2-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)N(C[C@H]1CCCN1C(=O)OCc1ccccc1)C(=O)[C@H](C)N
InChIInChI=1S/C19H29N3O3/c1-14(2)22(18(23)15(3)20)12-17-10-7-11-21(17)19(24)25-13-16-8-5-4-6-9-16/h4-6,8-9,14-15,17H,7,10-13,20H2,1-3H3/t15-,17+/m0/s1
InChIKeyZWBWSRHMIAURRR-DOTOQJQBSA-N
MW347.46 g/mol
LogP2.37
Rot. Bonds6

About benzyl (2R)-2-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate

benzyl (2R)-2-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 96552692) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is benzyl (2R)-2-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID96552692
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Namebenzyl (2R)-2-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)N(C[C@H]1CCCN1C(=O)OCc1ccccc1)C(=O)[C@H](C)N
InChIInChI=1S/C19H29N3O3/c1-14(2)22(18(23)15(3)20)12-17-10-7-11-21(17)19(24)25-13-16-8-5-4-6-9-16/h4-6,8-9,14-15,17H,7,10-13,20H2,1-3H3/t15-,17+/m0/s1
InChIKeyZWBWSRHMIAURRR-DOTOQJQBSA-N
XLogP2.37
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66564868
benzyl (2R)-2-[[(2-aminoacetyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 96552631
benzyl 2-[[(2-chloroacetyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 66564747
benzyl (2R)-2-[[[(2S)-2-amino-3-methylbutanoyl]-methylamino]methyl]piperidine-1-carboxylate
CID 96552735
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
2-amino-N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-N-propan-2-ylpropanamide
CID 121226081
benzyl N-[[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate
CID 96554050
benzyl N-[[1-(2-chloroacetyl)pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate
CID 66566627
benzyl (2S)-2-[[2-aminoethyl(ethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 66564345
benzyl (2S)-2-[(2S)-2-aminopropanoyl]pyrrolidine-1-carboxylate
CID 10869549
benzyl 2-[[2-hydroxyethyl(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 66564283

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate (CID 96552692) is benzyl (2R)-2-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate is CC(C)N(C[C@H]1CCCN1C(=O)OCc1ccccc1)C(=O)[C@H](C)N.
What is the InChIKey of benzyl (2R)-2-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is ZWBWSRHMIAURRR-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-14(2)22(18(23)15(3)20)12-17-10-7-11-21(17)19(24)25-13-16-8-5-4-6-9-16/h4-6,8-9,14-15,17H,7,10-13,20H2,1-3H3/t15-,17+/m0/s1.
What are the key properties of benzyl (2R)-2-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate?
benzyl (2R)-2-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 96552692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).