tert-butyl 3-(cycloheptylmethylamino)pyrrolidine-1-carboxylate

C17H32N2O2 — CID 107239420

IUPACtert-butyl 3-(cycloheptylmethylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCC2CCCCCC2)C1
InChIInChI=1S/C17H32N2O2/c1-17(2,3)21-16(20)19-11-10-15(13-19)18-12-14-8-6-4-5-7-9-14/h14-15,18H,4-13H2,1-3H3
InChIKeyZWKZJJGJCWWKMW-UHFFFAOYSA-N
MW296.45 g/mol
LogP3.56
Rot. Bonds3

About tert-butyl 3-(cycloheptylmethylamino)pyrrolidine-1-carboxylate

tert-butyl 3-(cycloheptylmethylamino)pyrrolidine-1-carboxylate (PubChem CID 107239420) has the molecular formula C17H32N2O2 and a molecular weight of 296.45 g/mol. Its IUPAC name is tert-butyl 3-(cycloheptylmethylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(cycloheptylmethylamino)pyrrolidine-1-carboxylate
PubChem CID107239420
Molecular FormulaC17H32N2O2
Molecular Weight296.45 g/mol
Exact Mass296.25
IUPAC Nametert-butyl 3-(cycloheptylmethylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCC2CCCCCC2)C1
InChIInChI=1S/C17H32N2O2/c1-17(2,3)21-16(20)19-11-10-15(13-19)18-12-14-8-6-4-5-7-9-14/h14-15,18H,4-13H2,1-3H3
InChIKeyZWKZJJGJCWWKMW-UHFFFAOYSA-N
XLogP3.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl 3-[(2-methylcyclopentyl)methylamino]pyrrolidine-1-carboxylate
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tert-butyl (3S)-3-[(cyclobutylamino)methyl]piperidine-1-carboxylate
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tert-butyl 3-[(2-oxo-2-piperidin-1-ylethyl)amino]pyrrolidine-1-carboxylate
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tert-butyl 3-[(2,2-dimethylcyclopropyl)methylamino]pyrrolidine-1-carboxylate
CID 103802015
tert-butyl (3R)-3-(2-piperidin-1-ylethylamino)pyrrolidine-1-carboxylate
CID 97056058
1-[3-(cyclopentylmethylamino)pyrrolidin-1-yl]ethanone
CID 115908114
tert-butyl 3-[(cyclopent-3-en-1-ylamino)methyl]piperidine-1-carboxylate
CID 115696340
tert-butyl 3-[(2-fluoro-2-methylpropyl)amino]pyrrolidine-1-carboxylate
CID 84710216
tert-butyl (3R)-3-(3-cyclohexyloxypropylamino)pyrrolidine-1-carboxylate
CID 97236036
tert-butyl 4-[[(1-ethylpiperidin-3-yl)amino]methyl]piperidine-1-carboxylate
CID 103730187

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(cycloheptylmethylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(cycloheptylmethylamino)pyrrolidine-1-carboxylate (CID 107239420) is tert-butyl 3-(cycloheptylmethylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(cycloheptylmethylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(cycloheptylmethylamino)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NCC2CCCCCC2)C1.
What is the InChIKey of tert-butyl 3-(cycloheptylmethylamino)pyrrolidine-1-carboxylate?
The InChIKey is ZWKZJJGJCWWKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-17(2,3)21-16(20)19-11-10-15(13-19)18-12-14-8-6-4-5-7-9-14/h14-15,18H,4-13H2,1-3H3.
What are the key properties of tert-butyl 3-(cycloheptylmethylamino)pyrrolidine-1-carboxylate?
tert-butyl 3-(cycloheptylmethylamino)pyrrolidine-1-carboxylate has a molecular weight of 296.45 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(cycloheptylmethylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 107239420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).