benzyl N-[1-(2-amino-3-methylbutanoyl)pyrrolidin-3-yl]-N-ethylcarbamate

C19H29N3O3 — CID 77144103

IUPACbenzyl N-[1-(2-amino-3-methylbutanoyl)pyrrolidin-3-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OCc1ccccc1)C1CCN(C(=O)C(N)C(C)C)C1
InChIInChI=1S/C19H29N3O3/c1-4-22(19(24)25-13-15-8-6-5-7-9-15)16-10-11-21(12-16)18(23)17(20)14(2)3/h5-9,14,16-17H,4,10-13,20H2,1-3H3
InChIKeyPSBXASJIQIQREC-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.23
Rot. Bonds6

About benzyl N-[1-(2-amino-3-methylbutanoyl)pyrrolidin-3-yl]-N-ethylcarbamate

benzyl N-[1-(2-amino-3-methylbutanoyl)pyrrolidin-3-yl]-N-ethylcarbamate (PubChem CID 77144103) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is benzyl N-[1-(2-amino-3-methylbutanoyl)pyrrolidin-3-yl]-N-ethylcarbamate.

Molecular Properties

Compound Namebenzyl N-[1-(2-amino-3-methylbutanoyl)pyrrolidin-3-yl]-N-ethylcarbamate
PubChem CID77144103
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Namebenzyl N-[1-(2-amino-3-methylbutanoyl)pyrrolidin-3-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OCc1ccccc1)C1CCN(C(=O)C(N)C(C)C)C1
InChIInChI=1S/C19H29N3O3/c1-4-22(19(24)25-13-15-8-6-5-7-9-15)16-10-11-21(12-16)18(23)17(20)14(2)3/h5-9,14,16-17H,4,10-13,20H2,1-3H3
InChIKeyPSBXASJIQIQREC-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 66566803
benzyl N-[(3R)-1-[(2S)-2-aminopropanoyl]piperidin-3-yl]-N-ethylcarbamate
CID 66566756
benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]-N-propan-2-ylcarbamate
CID 66566840
benzyl N-[1-(2-aminoacetyl)piperidin-4-yl]-N-ethylcarbamate
CID 66566688
benzyl N-[1-(2-aminopropanoyl)pyrrolidin-3-yl]-N-propan-2-ylcarbamate
CID 77144068
benzyl N-[1-(2-chloroacetyl)piperidin-3-yl]-N-ethylcarbamate
CID 66566616
(2S)-2-amino-1-[3-[benzyl(propan-2-yl)amino]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 66567233
benzyl N-[[1-(2-amino-3-methylbutanoyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 77144118
benzyl N-[1-(2-aminopropanoyl)piperidin-3-yl]-N-cyclopropylcarbamate
CID 77144080
(3R)-3-[carboxymethyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylic acid
CID 140554013
benzyl N-[[1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]-N-ethylcarbamate
CID 66566754
benzyl N-[1-(2-aminoethyl)piperidin-3-yl]-N-ethylcarbamate
CID 66566566

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(2-amino-3-methylbutanoyl)pyrrolidin-3-yl]-N-ethylcarbamate?
The IUPAC name of benzyl N-[1-(2-amino-3-methylbutanoyl)pyrrolidin-3-yl]-N-ethylcarbamate (CID 77144103) is benzyl N-[1-(2-amino-3-methylbutanoyl)pyrrolidin-3-yl]-N-ethylcarbamate.
What is the SMILES notation for benzyl N-[1-(2-amino-3-methylbutanoyl)pyrrolidin-3-yl]-N-ethylcarbamate?
The canonical SMILES for benzyl N-[1-(2-amino-3-methylbutanoyl)pyrrolidin-3-yl]-N-ethylcarbamate is CCN(C(=O)OCc1ccccc1)C1CCN(C(=O)C(N)C(C)C)C1.
What is the InChIKey of benzyl N-[1-(2-amino-3-methylbutanoyl)pyrrolidin-3-yl]-N-ethylcarbamate?
The InChIKey is PSBXASJIQIQREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-4-22(19(24)25-13-15-8-6-5-7-9-15)16-10-11-21(12-16)18(23)17(20)14(2)3/h5-9,14,16-17H,4,10-13,20H2,1-3H3.
What are the key properties of benzyl N-[1-(2-amino-3-methylbutanoyl)pyrrolidin-3-yl]-N-ethylcarbamate?
benzyl N-[1-(2-amino-3-methylbutanoyl)pyrrolidin-3-yl]-N-ethylcarbamate has a molecular weight of 347.46 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(2-amino-3-methylbutanoyl)pyrrolidin-3-yl]-N-ethylcarbamate is sourced from PubChem (CID 77144103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).