benzyl 3-[[(2-amino-3-methylbutanoyl)-ethylamino]methyl]pyrrolidine-1-carboxylate

C20H31N3O3 — CID 77143799

IUPACbenzyl 3-[[(2-amino-3-methylbutanoyl)-ethylamino]methyl]pyrrolidine-1-carboxylate
SMILESCCN(CC1CCN(C(=O)OCc2ccccc2)C1)C(=O)C(N)C(C)C
InChIInChI=1S/C20H31N3O3/c1-4-22(19(24)18(21)15(2)3)12-17-10-11-23(13-17)20(25)26-14-16-8-6-5-7-9-16/h5-9,15,17-18H,4,10-14,21H2,1-3H3
InChIKeyCGCULLCINDBKGO-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.48
Rot. Bonds7

About benzyl 3-[[(2-amino-3-methylbutanoyl)-ethylamino]methyl]pyrrolidine-1-carboxylate

benzyl 3-[[(2-amino-3-methylbutanoyl)-ethylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 77143799) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is benzyl 3-[[(2-amino-3-methylbutanoyl)-ethylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[[(2-amino-3-methylbutanoyl)-ethylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID77143799
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Namebenzyl 3-[[(2-amino-3-methylbutanoyl)-ethylamino]methyl]pyrrolidine-1-carboxylate
SMILESCCN(CC1CCN(C(=O)OCc2ccccc2)C1)C(=O)C(N)C(C)C
InChIInChI=1S/C20H31N3O3/c1-4-22(19(24)18(21)15(2)3)12-17-10-11-23(13-17)20(25)26-14-16-8-6-5-7-9-16/h5-9,15,17-18H,4,10-14,21H2,1-3H3
InChIKeyCGCULLCINDBKGO-UHFFFAOYSA-N
XLogP2.48
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (3S)-3-[[[(2S)-2-aminopropanoyl]-cyclopropylamino]methyl]pyrrolidine-1-carboxylate
CID 96552706
benzyl N-[[1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]-N-ethylcarbamate
CID 66566754
tert-butyl (3R)-3-[[[(2S)-2-amino-3-methylbutanoyl]-ethylamino]methyl]pyrrolidine-1-carboxylate
CID 96552220
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568
benzyl N-[[(3S)-1-[(2S)-2-aminopropanoyl]piperidin-3-yl]methyl]-N-ethylcarbamate
CID 96554011
benzyl 3-(2-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 170885033
(2S)-2-amino-N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-N-ethyl-3-methylbutanamide
CID 96553087
benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate
CID 96555481
benzyl (3R)-3-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]pyrrolidine-1-carboxylate
CID 66564895
2-amino-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-ethylpropanamide
CID 77143822
benzyl 3-[[2-aminoethyl(cyclopropyl)amino]methyl]pyrrolidine-1-carboxylate
CID 66564376
benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 58834378

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[(2-amino-3-methylbutanoyl)-ethylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-[[(2-amino-3-methylbutanoyl)-ethylamino]methyl]pyrrolidine-1-carboxylate (CID 77143799) is benzyl 3-[[(2-amino-3-methylbutanoyl)-ethylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[[(2-amino-3-methylbutanoyl)-ethylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-[[(2-amino-3-methylbutanoyl)-ethylamino]methyl]pyrrolidine-1-carboxylate is CCN(CC1CCN(C(=O)OCc2ccccc2)C1)C(=O)C(N)C(C)C.
What is the InChIKey of benzyl 3-[[(2-amino-3-methylbutanoyl)-ethylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is CGCULLCINDBKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-4-22(19(24)18(21)15(2)3)12-17-10-11-23(13-17)20(25)26-14-16-8-6-5-7-9-16/h5-9,15,17-18H,4,10-14,21H2,1-3H3.
What are the key properties of benzyl 3-[[(2-amino-3-methylbutanoyl)-ethylamino]methyl]pyrrolidine-1-carboxylate?
benzyl 3-[[(2-amino-3-methylbutanoyl)-ethylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 361.49 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[(2-amino-3-methylbutanoyl)-ethylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 77143799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).