tert-butyl N-[1-amino-3-(1H-pyrrol-3-yl)propan-2-yl]-N-methylcarbamate

C13H23N3O2 — CID 116861059

IUPACtert-butyl N-[1-amino-3-(1H-pyrrol-3-yl)propan-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C(CN)Cc1cc[nH]c1
InChIInChI=1S/C13H23N3O2/c1-13(2,3)18-12(17)16(4)11(8-14)7-10-5-6-15-9-10/h5-6,9,11,15H,7-8,14H2,1-4H3
InChIKeyFRCKQYCDRYVHHP-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.75
Rot. Bonds4

About tert-butyl N-[1-amino-3-(1H-pyrrol-3-yl)propan-2-yl]-N-methylcarbamate

tert-butyl N-[1-amino-3-(1H-pyrrol-3-yl)propan-2-yl]-N-methylcarbamate (PubChem CID 116861059) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is tert-butyl N-[1-amino-3-(1H-pyrrol-3-yl)propan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-amino-3-(1H-pyrrol-3-yl)propan-2-yl]-N-methylcarbamate
PubChem CID116861059
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Nametert-butyl N-[1-amino-3-(1H-pyrrol-3-yl)propan-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C(CN)Cc1cc[nH]c1
InChIInChI=1S/C13H23N3O2/c1-13(2,3)18-12(17)16(4)11(8-14)7-10-5-6-15-9-10/h5-6,9,11,15H,7-8,14H2,1-4H3
InChIKeyFRCKQYCDRYVHHP-UHFFFAOYSA-N
XLogP1.75
TPSA71.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[1-hydroxy-3-(1H-pyrrol-3-yl)propan-2-yl]-N-methylcarbamate
CID 116861111
tert-butyl N-[1-amino-3-(1H-pyrrol-2-yl)propan-2-yl]-N-methylcarbamate
CID 116861058
tert-butyl N-[(2S)-4-amino-1-phenylbutan-2-yl]-N-methylcarbamate
CID 59475149
tert-butyl N-[(2R)-1-amino-3-cyclopropylpropan-2-yl]-N-methylcarbamate
CID 169096210
tert-butyl N-[2-amino-1-(4-fluorophenyl)ethyl]-N-methylcarbamate
CID 82023502
tert-butyl N-methyl-N-pentan-3-ylcarbamate
CID 63787817
tert-butyl N-(1-amino-6-phenylhexan-3-yl)-N-methylcarbamate
CID 123267739
tert-butyl N-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]-N-methylcarbamate
CID 69221436
3-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 167720958
3-(4-aminophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 175152142
tert-butyl N-[2-amino-1-(4-hydroxy-3-methoxyphenyl)ethyl]-N-methylcarbamate
CID 82023522
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-amino-3-(1H-pyrrol-3-yl)propan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-amino-3-(1H-pyrrol-3-yl)propan-2-yl]-N-methylcarbamate (CID 116861059) is tert-butyl N-[1-amino-3-(1H-pyrrol-3-yl)propan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-amino-3-(1H-pyrrol-3-yl)propan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-amino-3-(1H-pyrrol-3-yl)propan-2-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C(CN)Cc1cc[nH]c1.
What is the InChIKey of tert-butyl N-[1-amino-3-(1H-pyrrol-3-yl)propan-2-yl]-N-methylcarbamate?
The InChIKey is FRCKQYCDRYVHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-13(2,3)18-12(17)16(4)11(8-14)7-10-5-6-15-9-10/h5-6,9,11,15H,7-8,14H2,1-4H3.
What are the key properties of tert-butyl N-[1-amino-3-(1H-pyrrol-3-yl)propan-2-yl]-N-methylcarbamate?
tert-butyl N-[1-amino-3-(1H-pyrrol-3-yl)propan-2-yl]-N-methylcarbamate has a molecular weight of 253.35 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-amino-3-(1H-pyrrol-3-yl)propan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 116861059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).