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

C18H27N3O3 — CID 66566803

IUPACbenzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCC(C)[C@H](N)C(=O)N1CCC(N(C)C(=O)OCc2ccccc2)C1
InChIInChI=1S/C18H27N3O3/c1-13(2)16(19)17(22)21-10-9-15(11-21)20(3)18(23)24-12-14-7-5-4-6-8-14/h4-8,13,15-16H,9-12,19H2,1-3H3/t15?,16-/m0/s1
InChIKeyKCHHJARAPDCTCJ-LYKKTTPLSA-N
MW333.43 g/mol
LogP1.84
Rot. Bonds5

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

benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 66566803) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID66566803
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Namebenzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCC(C)[C@H](N)C(=O)N1CCC(N(C)C(=O)OCc2ccccc2)C1
InChIInChI=1S/C18H27N3O3/c1-13(2)16(19)17(22)21-10-9-15(11-21)20(3)18(23)24-12-14-7-5-4-6-8-14/h4-8,13,15-16H,9-12,19H2,1-3H3/t15?,16-/m0/s1
InChIKeyKCHHJARAPDCTCJ-LYKKTTPLSA-N
XLogP1.84
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 ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[1-(2-amino-3-methylbutanoyl)pyrrolidin-3-yl]-N-ethylcarbamate
CID 77144103
benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]-N-propan-2-ylcarbamate
CID 66566840
benzyl N-[1-(2-aminopropanoyl)pyrrolidin-3-yl]-N-propan-2-ylcarbamate
CID 77144068
(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
benzyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 58940619
benzyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 46835598
tert-butyl (3R)-3-[methyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 124562604
benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-3-yl]carbamate
CID 66566796
benzyl N-[(3S)-3,4-dihydroxycyclopentyl]-N-methylcarbamate
CID 144529181
N-[1-(2-amino-3-methylbutanoyl)pyrrolidin-3-yl]-N-methylacetamide
CID 77144249

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 66566803) is benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-3-yl]-N-methylcarbamate is CC(C)[C@H](N)C(=O)N1CCC(N(C)C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is KCHHJARAPDCTCJ-LYKKTTPLSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-13(2)16(19)17(22)21-10-9-15(11-21)20(3)18(23)24-12-14-7-5-4-6-8-14/h4-8,13,15-16H,9-12,19H2,1-3H3/t15?,16-/m0/s1.
What are the key properties of benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-3-yl]-N-methylcarbamate?
benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 333.43 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 66566803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).