benzyl N-[1-(2-aminopropanoyl)pyrrolidin-3-yl]-N-propan-2-ylcarbamate

C18H27N3O3 — CID 77144068

IUPACbenzyl N-[1-(2-aminopropanoyl)pyrrolidin-3-yl]-N-propan-2-ylcarbamate
SMILESCC(N)C(=O)N1CCC(N(C(=O)OCc2ccccc2)C(C)C)C1
InChIInChI=1S/C18H27N3O3/c1-13(2)21(16-9-10-20(11-16)17(22)14(3)19)18(23)24-12-15-7-5-4-6-8-15/h4-8,13-14,16H,9-12,19H2,1-3H3
InChIKeyYGIOWVCQSYASDA-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.98
Rot. Bonds5

About benzyl N-[1-(2-aminopropanoyl)pyrrolidin-3-yl]-N-propan-2-ylcarbamate

benzyl N-[1-(2-aminopropanoyl)pyrrolidin-3-yl]-N-propan-2-ylcarbamate (PubChem CID 77144068) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is benzyl N-[1-(2-aminopropanoyl)pyrrolidin-3-yl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Namebenzyl N-[1-(2-aminopropanoyl)pyrrolidin-3-yl]-N-propan-2-ylcarbamate
PubChem CID77144068
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Namebenzyl N-[1-(2-aminopropanoyl)pyrrolidin-3-yl]-N-propan-2-ylcarbamate
SMILESCC(N)C(=O)N1CCC(N(C(=O)OCc2ccccc2)C(C)C)C1
InChIInChI=1S/C18H27N3O3/c1-13(2)21(16-9-10-20(11-16)17(22)14(3)19)18(23)24-12-15-7-5-4-6-8-15/h4-8,13-14,16H,9-12,19H2,1-3H3
InChIKeyYGIOWVCQSYASDA-UHFFFAOYSA-N
XLogP1.98
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]-N-propan-2-ylcarbamate
CID 66566840
benzyl N-[1-(2-aminopropanoyl)piperidin-3-yl]-N-cyclopropylcarbamate
CID 77144080
benzyl (3R)-3-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]pyrrolidine-1-carboxylate
CID 66564895
benzyl N-[[(3R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 96554022
benzyl N-[(3R)-1-[(2S)-2-aminopropanoyl]piperidin-3-yl]-N-ethylcarbamate
CID 66566756
benzyl N-[1-(2-chloroacetyl)piperidin-4-yl]-N-propan-2-ylcarbamate
CID 66566633
benzyl N-[[1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]-N-ethylcarbamate
CID 66566754
2-amino-1-[(3S)-3-[benzyl(propan-2-yl)amino]pyrrolidin-1-yl]propan-1-one
CID 121226156
benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 66566803
2-[(3S)-3-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidin-1-yl]acetic acid
CID 66566908
benzyl N-[1-(2-amino-3-methylbutanoyl)pyrrolidin-3-yl]-N-ethylcarbamate
CID 77144103
2-amino-1-[3-[benzyl(cyclopropyl)amino]pyrrolidin-1-yl]propan-1-one
CID 77144157

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(2-aminopropanoyl)pyrrolidin-3-yl]-N-propan-2-ylcarbamate?
The IUPAC name of benzyl N-[1-(2-aminopropanoyl)pyrrolidin-3-yl]-N-propan-2-ylcarbamate (CID 77144068) is benzyl N-[1-(2-aminopropanoyl)pyrrolidin-3-yl]-N-propan-2-ylcarbamate.
What is the SMILES notation for benzyl N-[1-(2-aminopropanoyl)pyrrolidin-3-yl]-N-propan-2-ylcarbamate?
The canonical SMILES for benzyl N-[1-(2-aminopropanoyl)pyrrolidin-3-yl]-N-propan-2-ylcarbamate is CC(N)C(=O)N1CCC(N(C(=O)OCc2ccccc2)C(C)C)C1.
What is the InChIKey of benzyl N-[1-(2-aminopropanoyl)pyrrolidin-3-yl]-N-propan-2-ylcarbamate?
The InChIKey is YGIOWVCQSYASDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-13(2)21(16-9-10-20(11-16)17(22)14(3)19)18(23)24-12-15-7-5-4-6-8-15/h4-8,13-14,16H,9-12,19H2,1-3H3.
What are the key properties of benzyl N-[1-(2-aminopropanoyl)pyrrolidin-3-yl]-N-propan-2-ylcarbamate?
benzyl N-[1-(2-aminopropanoyl)pyrrolidin-3-yl]-N-propan-2-ylcarbamate has a molecular weight of 333.43 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(2-aminopropanoyl)pyrrolidin-3-yl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 77144068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).