tert-butyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate

C16H31N3O3 — CID 66566335

IUPACtert-butyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate
SMILESCC(C)[C@H](N)C(=O)N1CCCC1CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H31N3O3/c1-11(2)13(17)14(20)19-9-7-8-12(19)10-18(6)15(21)22-16(3,4)5/h11-13H,7-10,17H2,1-6H3/t12?,13-/m0/s1
InChIKeyXBOYFHOOQVVNMU-ABLWVSNPSA-N
MW313.44 g/mol
LogP1.83
Rot. Bonds4

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

tert-butyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate (PubChem CID 66566335) has the molecular formula C16H31N3O3 and a molecular weight of 313.44 g/mol. Its IUPAC name is tert-butyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate
PubChem CID66566335
Molecular FormulaC16H31N3O3
Molecular Weight313.44 g/mol
Exact Mass313.24
IUPAC Nametert-butyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate
SMILESCC(C)[C@H](N)C(=O)N1CCCC1CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H31N3O3/c1-11(2)13(17)14(20)19-9-7-8-12(19)10-18(6)15(21)22-16(3,4)5/h11-13H,7-10,17H2,1-6H3/t12?,13-/m0/s1
InChIKeyXBOYFHOOQVVNMU-ABLWVSNPSA-N
XLogP1.83
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]methyl]-N-methylcarbamate
CID 77144003
2-amino-3-methyl-1-[2-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]butan-1-one
CID 77144333
tert-butyl N-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-N-ethylcarbamate
CID 66566278
tert-butyl N-[[(2R)-1-(cyclopent-3-ene-1-carbonyl)pyrrolidin-2-yl]methyl]-N-methylcarbamate
CID 96517782
(2R)-2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 79013261
tert-butyl N-[[1-(2-aminopropanoyl)piperidin-2-yl]methyl]-N-cyclopropylcarbamate
CID 77143989
(2R)-2-amino-1-(2-ethylpyrrolidin-1-yl)-3-methylbutan-1-one
CID 79012804
tert-butyl N-[[1-[(2S)-2-aminopropanoyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 66566270
2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidin-1-yl]acetic acid
CID 66566406
2-amino-1-[2-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 77144167
tert-butyl N-methyl-N-[[(2R)-1-(5-methylfuran-3-carbonyl)pyrrolidin-2-yl]methyl]carbamate
CID 99824146
(2R)-2-amino-1-[2-(hydroxymethyl)azepan-1-yl]-3-methylbutan-1-one
CID 104891495

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate (CID 66566335) is tert-butyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate is CC(C)[C@H](N)C(=O)N1CCCC1CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate?
The InChIKey is XBOYFHOOQVVNMU-ABLWVSNPSA-N. The full InChI is InChI=1S/C16H31N3O3/c1-11(2)13(17)14(20)19-9-7-8-12(19)10-18(6)15(21)22-16(3,4)5/h11-13H,7-10,17H2,1-6H3/t12?,13-/m0/s1.
What are the key properties of tert-butyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate has a molecular weight of 313.44 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 66566335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).