tert-butyl N-[3-[(1-methylpyrrolidin-2-yl)methylamino]cyclohexyl]carbamate

C17H33N3O2 — CID 106024119

IUPACtert-butyl N-[3-[(1-methylpyrrolidin-2-yl)methylamino]cyclohexyl]carbamate
SMILESCN1CCCC1CNC1CCCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H33N3O2/c1-17(2,3)22-16(21)19-14-8-5-7-13(11-14)18-12-15-9-6-10-20(15)4/h13-15,18H,5-12H2,1-4H3,(H,19,21)
InChIKeyNAPAYJAULFUVQT-UHFFFAOYSA-N
MW311.47 g/mol
LogP2.51
Rot. Bonds4

About tert-butyl N-[3-[(1-methylpyrrolidin-2-yl)methylamino]cyclohexyl]carbamate

tert-butyl N-[3-[(1-methylpyrrolidin-2-yl)methylamino]cyclohexyl]carbamate (PubChem CID 106024119) has the molecular formula C17H33N3O2 and a molecular weight of 311.47 g/mol. Its IUPAC name is tert-butyl N-[3-[(1-methylpyrrolidin-2-yl)methylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(1-methylpyrrolidin-2-yl)methylamino]cyclohexyl]carbamate
PubChem CID106024119
Molecular FormulaC17H33N3O2
Molecular Weight311.47 g/mol
Exact Mass311.26
IUPAC Nametert-butyl N-[3-[(1-methylpyrrolidin-2-yl)methylamino]cyclohexyl]carbamate
SMILESCN1CCCC1CNC1CCCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H33N3O2/c1-17(2,3)22-16(21)19-14-8-5-7-13(11-14)18-12-15-9-6-10-20(15)4/h13-15,18H,5-12H2,1-4H3,(H,19,21)
InChIKeyNAPAYJAULFUVQT-UHFFFAOYSA-N
XLogP2.51
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[(1-methylpiperidin-2-yl)methylamino]cyclobutyl]carbamate
CID 80560787
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[(1S,3R)-3-(ethylamino)cyclohexyl]carbamate
CID 72544342
tert-butyl N-[3-(2-piperidin-1-ylethylamino)cyclohexyl]carbamate
CID 103720174
tert-butyl N-[(1-methylpiperidin-2-yl)methyl]carbamate
CID 62196160
tert-butyl N-[3-(cyclohexylmethylamino)cyclopentyl]carbamate
CID 79461727
tert-butyl N-[3-[(3-hydroxycyclopentyl)methylamino]cyclohexyl]carbamate
CID 106120887
tert-butyl N-[[2-[(1-methylpyrrolidin-2-yl)methylamino]cyclopentyl]methyl]carbamate
CID 103947713
tert-butyl N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)cyclohexyl]carbamate
CID 113247906
tert-butyl N-[3-[(5-oxopyrrolidin-2-yl)methylamino]cyclohexyl]carbamate
CID 103720241
tert-butyl N-[3-[(3-amino-3-oxopropyl)amino]cyclohexyl]carbamate
CID 79458834
tert-butyl N-[3-[[2-(methylamino)-2-oxoethyl]amino]cyclohexyl]carbamate
CID 79459021

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(1-methylpyrrolidin-2-yl)methylamino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(1-methylpyrrolidin-2-yl)methylamino]cyclohexyl]carbamate (CID 106024119) is tert-butyl N-[3-[(1-methylpyrrolidin-2-yl)methylamino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(1-methylpyrrolidin-2-yl)methylamino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(1-methylpyrrolidin-2-yl)methylamino]cyclohexyl]carbamate is CN1CCCC1CNC1CCCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[3-[(1-methylpyrrolidin-2-yl)methylamino]cyclohexyl]carbamate?
The InChIKey is NAPAYJAULFUVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O2/c1-17(2,3)22-16(21)19-14-8-5-7-13(11-14)18-12-15-9-6-10-20(15)4/h13-15,18H,5-12H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[3-[(1-methylpyrrolidin-2-yl)methylamino]cyclohexyl]carbamate?
tert-butyl N-[3-[(1-methylpyrrolidin-2-yl)methylamino]cyclohexyl]carbamate has a molecular weight of 311.47 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(1-methylpyrrolidin-2-yl)methylamino]cyclohexyl]carbamate is sourced from PubChem (CID 106024119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).