tert-butyl N-[4-[[(3S)-3-aminocyclopentyl]-methylamino]-3-fluorobutyl]-N-methylcarbamate

C16H32FN3O2 — CID 168947799

IUPACtert-butyl N-[4-[[(3S)-3-aminocyclopentyl]-methylamino]-3-fluorobutyl]-N-methylcarbamate
SMILESCN(CCC(F)CN(C)C1CC[C@H](N)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H32FN3O2/c1-16(2,3)22-15(21)19(4)9-8-12(17)11-20(5)14-7-6-13(18)10-14/h12-14H,6-11,18H2,1-5H3/t12?,13-,14?/m0/s1
InChIKeyZAPZNBRJHLTTHD-MOKVOYLWSA-N
MW317.45 g/mol
LogP2.39
Rot. Bonds6

About tert-butyl N-[4-[[(3S)-3-aminocyclopentyl]-methylamino]-3-fluorobutyl]-N-methylcarbamate

tert-butyl N-[4-[[(3S)-3-aminocyclopentyl]-methylamino]-3-fluorobutyl]-N-methylcarbamate (PubChem CID 168947799) has the molecular formula C16H32FN3O2 and a molecular weight of 317.45 g/mol. Its IUPAC name is tert-butyl N-[4-[[(3S)-3-aminocyclopentyl]-methylamino]-3-fluorobutyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(3S)-3-aminocyclopentyl]-methylamino]-3-fluorobutyl]-N-methylcarbamate
PubChem CID168947799
Molecular FormulaC16H32FN3O2
Molecular Weight317.45 g/mol
Exact Mass317.25
IUPAC Nametert-butyl N-[4-[[(3S)-3-aminocyclopentyl]-methylamino]-3-fluorobutyl]-N-methylcarbamate
SMILESCN(CCC(F)CN(C)C1CC[C@H](N)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H32FN3O2/c1-16(2,3)22-15(21)19(4)9-8-12(17)11-20(5)14-7-6-13(18)10-14/h12-14H,6-11,18H2,1-5H3/t12?,13-,14?/m0/s1
InChIKeyZAPZNBRJHLTTHD-MOKVOYLWSA-N
XLogP2.39
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3S)-3-aminocyclopentyl]-N-methylcarbamate
CID 146670008
tert-butyl N-methyl-N-(3-methylbutyl)carbamate;propane
CID 163221568
tert-butyl N-[2-amino-3-(3-fluorocyclobutyl)propyl]-N-methylcarbamate
CID 70328210
tert-butyl N-(3-amino-4,4-dimethylpentyl)-N-methylcarbamate
CID 155943485
tert-butyl N-(3-hydroxy-5-methylhexyl)-N-methylcarbamate
CID 91303071
tert-butyl N-(2-fluoropropyl)-N-methylcarbamate
CID 123325523
tert-butyl N-methyl-N-(3-propylhexyl)carbamate
CID 139566665
(2S)-2-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 87572620
tert-butyl N-(2-amino-3,3-difluoropropyl)-N-methylcarbamate
CID 105481712
tert-butyl N-(3-cyclohexylpropyl)-N-methylcarbamate
CID 91223647
tert-butyl N-[4-[(4-aminocyclohexyl)amino]cyclohexyl]-N-methylcarbamate
CID 107255751
tert-butyl N-[2-(cyclobutylmethylamino)ethyl]-N-methylcarbamate
CID 107245079

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(3S)-3-aminocyclopentyl]-methylamino]-3-fluorobutyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[[(3S)-3-aminocyclopentyl]-methylamino]-3-fluorobutyl]-N-methylcarbamate (CID 168947799) is tert-butyl N-[4-[[(3S)-3-aminocyclopentyl]-methylamino]-3-fluorobutyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[[(3S)-3-aminocyclopentyl]-methylamino]-3-fluorobutyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[[(3S)-3-aminocyclopentyl]-methylamino]-3-fluorobutyl]-N-methylcarbamate is CN(CCC(F)CN(C)C1CC[C@H](N)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[[(3S)-3-aminocyclopentyl]-methylamino]-3-fluorobutyl]-N-methylcarbamate?
The InChIKey is ZAPZNBRJHLTTHD-MOKVOYLWSA-N. The full InChI is InChI=1S/C16H32FN3O2/c1-16(2,3)22-15(21)19(4)9-8-12(17)11-20(5)14-7-6-13(18)10-14/h12-14H,6-11,18H2,1-5H3/t12?,13-,14?/m0/s1.
What are the key properties of tert-butyl N-[4-[[(3S)-3-aminocyclopentyl]-methylamino]-3-fluorobutyl]-N-methylcarbamate?
tert-butyl N-[4-[[(3S)-3-aminocyclopentyl]-methylamino]-3-fluorobutyl]-N-methylcarbamate has a molecular weight of 317.45 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(3S)-3-aminocyclopentyl]-methylamino]-3-fluorobutyl]-N-methylcarbamate is sourced from PubChem (CID 168947799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).