tert-butyl N-[2-[1-(3,3-difluoropiperidin-4-yl)-4-ethylpiperidin-4-yl]ethyl]-N-methylcarbamate

C20H37F2N3O2 — CID 176558830

IUPACtert-butyl N-[2-[1-(3,3-difluoropiperidin-4-yl)-4-ethylpiperidin-4-yl]ethyl]-N-methylcarbamate
SMILESCCC1(CCN(C)C(=O)OC(C)(C)C)CCN(C2CCNCC2(F)F)CC1
InChIInChI=1S/C20H37F2N3O2/c1-6-19(8-12-24(5)17(26)27-18(2,3)4)9-13-25(14-10-19)16-7-11-23-15-20(16,21)22/h16,23H,6-15H2,1-5H3
InChIKeyKZDWUNSKJRZZKI-UHFFFAOYSA-N
MW389.53 g/mol
LogP3.73
Rot. Bonds5

About tert-butyl N-[2-[1-(3,3-difluoropiperidin-4-yl)-4-ethylpiperidin-4-yl]ethyl]-N-methylcarbamate

tert-butyl N-[2-[1-(3,3-difluoropiperidin-4-yl)-4-ethylpiperidin-4-yl]ethyl]-N-methylcarbamate (PubChem CID 176558830) has the molecular formula C20H37F2N3O2 and a molecular weight of 389.53 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(3,3-difluoropiperidin-4-yl)-4-ethylpiperidin-4-yl]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(3,3-difluoropiperidin-4-yl)-4-ethylpiperidin-4-yl]ethyl]-N-methylcarbamate
PubChem CID176558830
Molecular FormulaC20H37F2N3O2
Molecular Weight389.53 g/mol
Exact Mass389.29
IUPAC Nametert-butyl N-[2-[1-(3,3-difluoropiperidin-4-yl)-4-ethylpiperidin-4-yl]ethyl]-N-methylcarbamate
SMILESCCC1(CCN(C)C(=O)OC(C)(C)C)CCN(C2CCNCC2(F)F)CC1
InChIInChI=1S/C20H37F2N3O2/c1-6-19(8-12-24(5)17(26)27-18(2,3)4)9-13-25(14-10-19)16-7-11-23-15-20(16,21)22/h16,23H,6-15H2,1-5H3
InChIKeyKZDWUNSKJRZZKI-UHFFFAOYSA-N
XLogP3.73
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-Butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 15296367
Tert-butyl 4-[(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate
CID 39870957
Tert-butyl 4-[methyl(piperidin-4-yl)amino]piperidine-1-carboxylate
CID 156292820
tert-Butyl 4-((trifluoromethyl)amino)piperidine-1-carboxylate
CID 71629851
4-(2,2-Difluoro-ethylamino)-piperidine-1-carboxylic acid tert-butyl ester
CID 45158821
(r/s)-4-[(3-Trifluoromethyl-pyrrolidin-3-ylmethyl)-amino]-piperidine-1-carboxylic acid tert-butyl ester
CID 58593029
Tert-butyl 4-(4,4,4-trifluorobutylamino)piperidine-1-carboxylate
CID 59983214
Tert-butyl [1-(4,4-difluorocyclohexyl)-piperidin-4-yl]-carbamate
CID 68315199
tert-Butyl 1-(trifluoromethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 71305496
Tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;2,2,2-trifluoroacetic acid
CID 90042504
tert-butyl 4-[[(3R)-3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate
CID 90856964
tert-Butyl 7,7-difluoro-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 105526240

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(3,3-difluoropiperidin-4-yl)-4-ethylpiperidin-4-yl]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[1-(3,3-difluoropiperidin-4-yl)-4-ethylpiperidin-4-yl]ethyl]-N-methylcarbamate (CID 176558830) is tert-butyl N-[2-[1-(3,3-difluoropiperidin-4-yl)-4-ethylpiperidin-4-yl]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(3,3-difluoropiperidin-4-yl)-4-ethylpiperidin-4-yl]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[1-(3,3-difluoropiperidin-4-yl)-4-ethylpiperidin-4-yl]ethyl]-N-methylcarbamate is CCC1(CCN(C)C(=O)OC(C)(C)C)CCN(C2CCNCC2(F)F)CC1.
What is the InChIKey of tert-butyl N-[2-[1-(3,3-difluoropiperidin-4-yl)-4-ethylpiperidin-4-yl]ethyl]-N-methylcarbamate?
The InChIKey is KZDWUNSKJRZZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37F2N3O2/c1-6-19(8-12-24(5)17(26)27-18(2,3)4)9-13-25(14-10-19)16-7-11-23-15-20(16,21)22/h16,23H,6-15H2,1-5H3.
What are the key properties of tert-butyl N-[2-[1-(3,3-difluoropiperidin-4-yl)-4-ethylpiperidin-4-yl]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[1-(3,3-difluoropiperidin-4-yl)-4-ethylpiperidin-4-yl]ethyl]-N-methylcarbamate has a molecular weight of 389.53 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-(3,3-difluoropiperidin-4-yl)-4-ethylpiperidin-4-yl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 176558830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).