tert-butyl N-[3-methyl-2-(1H-pyrrol-2-ylmethylamino)butyl]carbamate

C15H27N3O2 — CID 107254102

IUPACtert-butyl N-[3-methyl-2-(1H-pyrrol-2-ylmethylamino)butyl]carbamate
SMILESCC(C)C(CNC(=O)OC(C)(C)C)NCc1ccc[nH]1
InChIInChI=1S/C15H27N3O2/c1-11(2)13(17-9-12-7-6-8-16-12)10-18-14(19)20-15(3,4)5/h6-8,11,13,16-17H,9-10H2,1-5H3,(H,18,19)
InChIKeyNUMRTNYIKBKNDZ-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.65
Rot. Bonds6

About tert-butyl N-[3-methyl-2-(1H-pyrrol-2-ylmethylamino)butyl]carbamate

tert-butyl N-[3-methyl-2-(1H-pyrrol-2-ylmethylamino)butyl]carbamate (PubChem CID 107254102) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-2-(1H-pyrrol-2-ylmethylamino)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-2-(1H-pyrrol-2-ylmethylamino)butyl]carbamate
PubChem CID107254102
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Nametert-butyl N-[3-methyl-2-(1H-pyrrol-2-ylmethylamino)butyl]carbamate
SMILESCC(C)C(CNC(=O)OC(C)(C)C)NCc1ccc[nH]1
InChIInChI=1S/C15H27N3O2/c1-11(2)13(17-9-12-7-6-8-16-12)10-18-14(19)20-15(3,4)5/h6-8,11,13,16-17H,9-10H2,1-5H3,(H,18,19)
InChIKeyNUMRTNYIKBKNDZ-UHFFFAOYSA-N
XLogP2.65
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[3-methyl-1-(1H-pyrrol-2-ylmethylamino)butan-2-yl]carbamate
CID 103578618
tert-butyl N-[3-methyl-2-(2-phenylethylamino)butyl]carbamate
CID 107253966
tert-butyl N-[3-methyl-2-(propylamino)butyl]carbamate
CID 107254098
tert-butyl N-[2-[(3-bromophenyl)methylamino]-3-methylbutyl]carbamate
CID 107253972
tert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]-3-methylbutyl]carbamate
CID 107254041
tert-butyl N-[3-methyl-2-[(3-methylfuran-2-yl)methylamino]butyl]carbamate
CID 107254248
tert-butyl N-[2-(2,2-dimethoxyethylamino)-3-methylbutyl]carbamate
CID 107254177
tert-butyl N-[2-[(2,5-dimethylthiophen-3-yl)methylamino]-3-methylbutyl]carbamate
CID 107254353
tert-butyl N-[3-methyl-2-[(2-propylpyrazol-3-yl)methylamino]butyl]carbamate
CID 107254264
tert-butyl N-[3-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylamino]butyl]carbamate
CID 107253949
tert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate
CID 107686114
tert-butyl N-[2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate
CID 107254174

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-2-(1H-pyrrol-2-ylmethylamino)butyl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-2-(1H-pyrrol-2-ylmethylamino)butyl]carbamate (CID 107254102) is tert-butyl N-[3-methyl-2-(1H-pyrrol-2-ylmethylamino)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-2-(1H-pyrrol-2-ylmethylamino)butyl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-2-(1H-pyrrol-2-ylmethylamino)butyl]carbamate is CC(C)C(CNC(=O)OC(C)(C)C)NCc1ccc[nH]1.
What is the InChIKey of tert-butyl N-[3-methyl-2-(1H-pyrrol-2-ylmethylamino)butyl]carbamate?
The InChIKey is NUMRTNYIKBKNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-11(2)13(17-9-12-7-6-8-16-12)10-18-14(19)20-15(3,4)5/h6-8,11,13,16-17H,9-10H2,1-5H3,(H,18,19).
What are the key properties of tert-butyl N-[3-methyl-2-(1H-pyrrol-2-ylmethylamino)butyl]carbamate?
tert-butyl N-[3-methyl-2-(1H-pyrrol-2-ylmethylamino)butyl]carbamate has a molecular weight of 281.40 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-2-(1H-pyrrol-2-ylmethylamino)butyl]carbamate is sourced from PubChem (CID 107254102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).