tert-butyl N-[2-(2,2-dimethoxyethylamino)cycloheptyl]carbamate

C16H32N2O4 — CID 107244083

IUPACtert-butyl N-[2-(2,2-dimethoxyethylamino)cycloheptyl]carbamate
SMILESCOC(CNC1CCCCCC1NC(=O)OC(C)(C)C)OC
InChIInChI=1S/C16H32N2O4/c1-16(2,3)22-15(19)18-13-10-8-6-7-9-12(13)17-11-14(20-4)21-5/h12-14,17H,6-11H2,1-5H3,(H,18,19)
InChIKeyWEFJBBLIEAFHBD-UHFFFAOYSA-N
MW316.44 g/mol
LogP2.42
Rot. Bonds6

About tert-butyl N-[2-(2,2-dimethoxyethylamino)cycloheptyl]carbamate

tert-butyl N-[2-(2,2-dimethoxyethylamino)cycloheptyl]carbamate (PubChem CID 107244083) has the molecular formula C16H32N2O4 and a molecular weight of 316.44 g/mol. Its IUPAC name is tert-butyl N-[2-(2,2-dimethoxyethylamino)cycloheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2,2-dimethoxyethylamino)cycloheptyl]carbamate
PubChem CID107244083
Molecular FormulaC16H32N2O4
Molecular Weight316.44 g/mol
Exact Mass316.24
IUPAC Nametert-butyl N-[2-(2,2-dimethoxyethylamino)cycloheptyl]carbamate
SMILESCOC(CNC1CCCCCC1NC(=O)OC(C)(C)C)OC
InChIInChI=1S/C16H32N2O4/c1-16(2,3)22-15(19)18-13-10-8-6-7-9-12(13)17-11-14(20-4)21-5/h12-14,17H,6-11H2,1-5H3,(H,18,19)
InChIKeyWEFJBBLIEAFHBD-UHFFFAOYSA-N
XLogP2.42
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(2,2-dimethoxyethylamino)cyclopentyl]carbamate
CID 107243618
tert-butyl N-[2-(2-methylpropylamino)cycloheptyl]carbamate
CID 103082504
tert-butyl N-[2-[(3-methoxy-2-methylpropyl)amino]cycloheptyl]carbamate
CID 103082529
tert-butyl N-[2-(cyclopropylmethylamino)cycloheptyl]carbamate
CID 103082520
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]acetic acid
CID 21251921
tert-butyl N-[(1R,2S)-2-[[(2R)-2-morpholin-4-ylpropyl]amino]cycloheptyl]carbamate
CID 124868723
tert-butyl N-[(1S,2S)-2-(cyclohexylamino)cyclohexyl]carbamate
CID 129409949
tert-butyl N-[3-(2,2-dimethoxyethylamino)cyclobutyl]carbamate
CID 80560818
tert-butyl N-[(1S,2R)-2-(propan-2-ylamino)cyclohexyl]carbamate
CID 96555526
tert-butyl N-[2-(heptylamino)cycloheptyl]carbamate
CID 107244101
tert-butyl N-[(2S)-2-(methylamino)cyclohexyl]carbamate
CID 163904666
tert-butyl N-[2-(piperidin-2-ylmethylamino)cycloheptyl]carbamate
CID 107244141

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2,2-dimethoxyethylamino)cycloheptyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2,2-dimethoxyethylamino)cycloheptyl]carbamate (CID 107244083) is tert-butyl N-[2-(2,2-dimethoxyethylamino)cycloheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2,2-dimethoxyethylamino)cycloheptyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2,2-dimethoxyethylamino)cycloheptyl]carbamate is COC(CNC1CCCCCC1NC(=O)OC(C)(C)C)OC.
What is the InChIKey of tert-butyl N-[2-(2,2-dimethoxyethylamino)cycloheptyl]carbamate?
The InChIKey is WEFJBBLIEAFHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O4/c1-16(2,3)22-15(19)18-13-10-8-6-7-9-12(13)17-11-14(20-4)21-5/h12-14,17H,6-11H2,1-5H3,(H,18,19).
What are the key properties of tert-butyl N-[2-(2,2-dimethoxyethylamino)cycloheptyl]carbamate?
tert-butyl N-[2-(2,2-dimethoxyethylamino)cycloheptyl]carbamate has a molecular weight of 316.44 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2,2-dimethoxyethylamino)cycloheptyl]carbamate is sourced from PubChem (CID 107244083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).