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

C13H22N2O3 — CID 116861111

IUPACtert-butyl N-[1-hydroxy-3-(1H-pyrrol-3-yl)propan-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C(CO)Cc1cc[nH]c1
InChIInChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15(4)11(9-16)7-10-5-6-14-8-10/h5-6,8,11,14,16H,7,9H2,1-4H3
InChIKeyWUCRRGCDEAJSJI-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.78
Rot. Bonds4

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

tert-butyl N-[1-hydroxy-3-(1H-pyrrol-3-yl)propan-2-yl]-N-methylcarbamate (PubChem CID 116861111) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is tert-butyl N-[1-hydroxy-3-(1H-pyrrol-3-yl)propan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-hydroxy-3-(1H-pyrrol-3-yl)propan-2-yl]-N-methylcarbamate
PubChem CID116861111
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nametert-butyl N-[1-hydroxy-3-(1H-pyrrol-3-yl)propan-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C(CO)Cc1cc[nH]c1
InChIInChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15(4)11(9-16)7-10-5-6-14-8-10/h5-6,8,11,14,16H,7,9H2,1-4H3
InChIKeyWUCRRGCDEAJSJI-UHFFFAOYSA-N
XLogP1.78
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[1-amino-3-(1H-pyrrol-3-yl)propan-2-yl]-N-methylcarbamate
CID 116861059
tert-butyl N-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]-N-methylcarbamate
CID 69221436
tert-butyl N-[(2S)-4-amino-1-phenylbutan-2-yl]-N-methylcarbamate
CID 59475149
tert-butyl N-[1-amino-3-(1H-pyrrol-2-yl)propan-2-yl]-N-methylcarbamate
CID 116861058
tert-butyl N-methyl-N-pentan-3-ylcarbamate
CID 63787817
tert-butyl N-[1-(4-fluorophenyl)-2-hydroxyethyl]-N-methylcarbamate
CID 116860960
tert-butyl N-[(2R)-1-hydroxypropan-2-yl]-N-methylcarbamate
CID 131045912
tert-butyl N-cyclopropyl-N-[2-hydroxy-1-(1H-pyrrol-3-yl)ethyl]carbamate
CID 116860987
tert-butyl N-carbamothioyl-N-(1-hydroxy-3-phenylpropan-2-yl)carbamate
CID 21221772
tert-butyl N-(1-cyclobutyl-3-hydroxypropan-2-yl)-N-methylcarbamate
CID 116861117
tert-butyl N-[(2S)-1-hydroxy-6-methoxyhexan-2-yl]-N-methylcarbamate
CID 142151936
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 7015126

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-hydroxy-3-(1H-pyrrol-3-yl)propan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-hydroxy-3-(1H-pyrrol-3-yl)propan-2-yl]-N-methylcarbamate (CID 116861111) is tert-butyl N-[1-hydroxy-3-(1H-pyrrol-3-yl)propan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-hydroxy-3-(1H-pyrrol-3-yl)propan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-hydroxy-3-(1H-pyrrol-3-yl)propan-2-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C(CO)Cc1cc[nH]c1.
What is the InChIKey of tert-butyl N-[1-hydroxy-3-(1H-pyrrol-3-yl)propan-2-yl]-N-methylcarbamate?
The InChIKey is WUCRRGCDEAJSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15(4)11(9-16)7-10-5-6-14-8-10/h5-6,8,11,14,16H,7,9H2,1-4H3.
What are the key properties of tert-butyl N-[1-hydroxy-3-(1H-pyrrol-3-yl)propan-2-yl]-N-methylcarbamate?
tert-butyl N-[1-hydroxy-3-(1H-pyrrol-3-yl)propan-2-yl]-N-methylcarbamate has a molecular weight of 254.33 g/mol, XLogP of 1.78, 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-hydroxy-3-(1H-pyrrol-3-yl)propan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 116861111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).