tert-butyl N-[3-[benzyl(methyl)amino]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate

C20H31N3O3 — CID 66724319

IUPACtert-butyl N-[3-[benzyl(methyl)amino]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate
SMILESCN(Cc1ccccc1)CC(NC(=O)OC(C)(C)C)C(=O)N1CCCC1
InChIInChI=1S/C20H31N3O3/c1-20(2,3)26-19(25)21-17(18(24)23-12-8-9-13-23)15-22(4)14-16-10-6-5-7-11-16/h5-7,10-11,17H,8-9,12-15H2,1-4H3,(H,21,25)
InChIKeyBLFOXRAUYZJNJQ-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.63
Rot. Bonds6

About tert-butyl N-[3-[benzyl(methyl)amino]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate

tert-butyl N-[3-[benzyl(methyl)amino]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate (PubChem CID 66724319) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is tert-butyl N-[3-[benzyl(methyl)amino]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[benzyl(methyl)amino]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate
PubChem CID66724319
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Nametert-butyl N-[3-[benzyl(methyl)amino]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate
SMILESCN(Cc1ccccc1)CC(NC(=O)OC(C)(C)C)C(=O)N1CCCC1
InChIInChI=1S/C20H31N3O3/c1-20(2,3)26-19(25)21-17(18(24)23-12-8-9-13-23)15-22(4)14-16-10-6-5-7-11-16/h5-7,10-11,17H,8-9,12-15H2,1-4H3,(H,21,25)
InChIKeyBLFOXRAUYZJNJQ-UHFFFAOYSA-N
XLogP2.63
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
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tert-butyl N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
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(2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[benzyl(methyl)amino]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[benzyl(methyl)amino]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate (CID 66724319) is tert-butyl N-[3-[benzyl(methyl)amino]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[benzyl(methyl)amino]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[benzyl(methyl)amino]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate is CN(Cc1ccccc1)CC(NC(=O)OC(C)(C)C)C(=O)N1CCCC1.
What is the InChIKey of tert-butyl N-[3-[benzyl(methyl)amino]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate?
The InChIKey is BLFOXRAUYZJNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-20(2,3)26-19(25)21-17(18(24)23-12-8-9-13-23)15-22(4)14-16-10-6-5-7-11-16/h5-7,10-11,17H,8-9,12-15H2,1-4H3,(H,21,25).
What are the key properties of tert-butyl N-[3-[benzyl(methyl)amino]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate?
tert-butyl N-[3-[benzyl(methyl)amino]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate has a molecular weight of 361.49 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[benzyl(methyl)amino]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate is sourced from PubChem (CID 66724319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).