tert-butyl N-[2-[(1-methylpyrrol-2-yl)methylamino]cycloheptyl]carbamate

C18H31N3O2 — CID 103082543

IUPACtert-butyl N-[2-[(1-methylpyrrol-2-yl)methylamino]cycloheptyl]carbamate
SMILESCn1cccc1CNC1CCCCCC1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H31N3O2/c1-18(2,3)23-17(22)20-16-11-7-5-6-10-15(16)19-13-14-9-8-12-21(14)4/h8-9,12,15-16,19H,5-7,10-11,13H2,1-4H3,(H,20,22)
InChIKeyHECCUVDEFJILIU-UHFFFAOYSA-N
MW321.47 g/mol
LogP3.34
Rot. Bonds4

About tert-butyl N-[2-[(1-methylpyrrol-2-yl)methylamino]cycloheptyl]carbamate

tert-butyl N-[2-[(1-methylpyrrol-2-yl)methylamino]cycloheptyl]carbamate (PubChem CID 103082543) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is tert-butyl N-[2-[(1-methylpyrrol-2-yl)methylamino]cycloheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(1-methylpyrrol-2-yl)methylamino]cycloheptyl]carbamate
PubChem CID103082543
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Nametert-butyl N-[2-[(1-methylpyrrol-2-yl)methylamino]cycloheptyl]carbamate
SMILESCn1cccc1CNC1CCCCCC1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H31N3O2/c1-18(2,3)23-17(22)20-16-11-7-5-6-10-15(16)19-13-14-9-8-12-21(14)4/h8-9,12,15-16,19H,5-7,10-11,13H2,1-4H3,(H,20,22)
InChIKeyHECCUVDEFJILIU-UHFFFAOYSA-N
XLogP3.34
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[(1-methylpyrrol-2-yl)methylamino]cyclopentyl]carbamate
CID 104844767
tert-butyl N-[(1S,2R)-2-[(2-methylpyrazol-3-yl)methylamino]cyclopentyl]carbamate
CID 99599015
tert-butyl N-[2-[(2-propylpyrazol-3-yl)methylamino]cyclopentyl]carbamate
CID 107243745
tert-butyl N-[(1R,2R)-2-(pyridin-2-ylmethylamino)cyclohexyl]carbamate
CID 68899041
tert-butyl N-[(3aR,4S,6aR)-2-[(1-methylpyrrol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 129398618
tert-butyl N-[2-[(2-fluorophenyl)methylamino]cyclopentyl]carbamate
CID 104844649
tert-butyl N-[2-(cyclopropylmethylamino)cycloheptyl]carbamate
CID 103082520
tert-butyl N-[2-[(4-fluorophenyl)methylamino]cyclopentyl]carbamate
CID 103917287
tert-butyl N-[2-[(1-methylpyrazol-4-yl)methylamino]cyclopentyl]carbamate
CID 104844685
tert-butyl N-[(3R)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-3-yl]carbamate
CID 99834176
tert-butyl N-[2-(2-methylpropylamino)cycloheptyl]carbamate
CID 103082504
tert-butyl N-[2-[[5-(hydroxymethyl)furan-2-yl]methylamino]cyclopentyl]carbamate
CID 107243708

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(1-methylpyrrol-2-yl)methylamino]cycloheptyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(1-methylpyrrol-2-yl)methylamino]cycloheptyl]carbamate (CID 103082543) is tert-butyl N-[2-[(1-methylpyrrol-2-yl)methylamino]cycloheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(1-methylpyrrol-2-yl)methylamino]cycloheptyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(1-methylpyrrol-2-yl)methylamino]cycloheptyl]carbamate is Cn1cccc1CNC1CCCCCC1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(1-methylpyrrol-2-yl)methylamino]cycloheptyl]carbamate?
The InChIKey is HECCUVDEFJILIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-18(2,3)23-17(22)20-16-11-7-5-6-10-15(16)19-13-14-9-8-12-21(14)4/h8-9,12,15-16,19H,5-7,10-11,13H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl N-[2-[(1-methylpyrrol-2-yl)methylamino]cycloheptyl]carbamate?
tert-butyl N-[2-[(1-methylpyrrol-2-yl)methylamino]cycloheptyl]carbamate has a molecular weight of 321.47 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(1-methylpyrrol-2-yl)methylamino]cycloheptyl]carbamate is sourced from PubChem (CID 103082543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).