tert-butyl N-[3-methyl-1-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate

C16H29N3O2 — CID 103872055

IUPACtert-butyl N-[3-methyl-1-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate
SMILESCC(C)C(CNCc1ccn(C)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29N3O2/c1-12(2)14(18-15(20)21-16(3,4)5)10-17-9-13-7-8-19(6)11-13/h7-8,11-12,14,17H,9-10H2,1-6H3,(H,18,20)
InChIKeyUVYUJZBHQISGBG-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.66
Rot. Bonds6

About tert-butyl N-[3-methyl-1-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate

tert-butyl N-[3-methyl-1-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate (PubChem CID 103872055) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-1-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-1-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate
PubChem CID103872055
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Nametert-butyl N-[3-methyl-1-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate
SMILESCC(C)C(CNCc1ccn(C)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29N3O2/c1-12(2)14(18-15(20)21-16(3,4)5)10-17-9-13-7-8-19(6)11-13/h7-8,11-12,14,17H,9-10H2,1-6H3,(H,18,20)
InChIKeyUVYUJZBHQISGBG-UHFFFAOYSA-N
XLogP2.66
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate
CID 103872031
tert-butyl N-[1-[(2,6-dichlorophenyl)methylamino]-3-methylbutan-2-yl]carbamate
CID 107248714
tert-butyl N-[(2S,3S)-1-(benzylamino)-3-methylpentan-2-yl]carbamate
CID 142634434
tert-butyl N-[1-[(6-methoxy-3-pyridinyl)methylamino]-3-methylbutan-2-yl]carbamate
CID 105007225
tert-butyl N-[1-[(3-bromo-4-chlorophenyl)methylamino]-3-methylbutan-2-yl]carbamate
CID 107248915
tert-butyl N-[3-methyl-1-(1H-pyrrol-2-ylmethylamino)butan-2-yl]carbamate
CID 103578618
tert-butyl N-[3-methyl-1-[(1-propylimidazol-2-yl)methylamino]butan-2-yl]carbamate
CID 107248747
tert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245767
methyl 2-[[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]benzoate
CID 113352366
tert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]pentyl]carbamate
CID 107253653
tert-butyl N-[(2S)-1-[(2,5-dimethoxyphenyl)methylamino]-3-methylbutan-2-yl]carbamate
CID 95770355
tert-butyl N-[1-cyclopropyl-2-[(1-propylpyrrol-3-yl)methylamino]ethyl]carbamate
CID 103527591

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-1-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-1-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate (CID 103872055) is tert-butyl N-[3-methyl-1-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-1-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-1-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate is CC(C)C(CNCc1ccn(C)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-methyl-1-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate?
The InChIKey is UVYUJZBHQISGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-12(2)14(18-15(20)21-16(3,4)5)10-17-9-13-7-8-19(6)11-13/h7-8,11-12,14,17H,9-10H2,1-6H3,(H,18,20).
What are the key properties of tert-butyl N-[3-methyl-1-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate?
tert-butyl N-[3-methyl-1-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate has a molecular weight of 295.43 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-1-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate is sourced from PubChem (CID 103872055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).