tert-butyl (3S)-3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylate;(3S)-N-(2,2-difluoroethyl)piperidine-3-carboxamide;hydrochloride

C21H37ClF4N4O4 — CID 165021236

IUPACtert-butyl (3S)-3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylate;(3S)-N-(2,2-difluoroethyl)piperidine-3-carboxamide;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C(=O)NCC(F)F)C1.Cl.O=C(NCC(F)F)[C@H]1CCCNC1
InChIInChI=1S/C13H22F2N2O3.C8H14F2N2O.ClH/c1-13(2,3)20-12(19)17-6-4-5-9(8-17)11(18)16-7-10(14)15;9-7(10)5-12-8(13)6-2-1-3-11-4-6;/h9-10H,4-8H2,1-3H3,(H,16,18);6-7,11H,1-5H2,(H,12,13);1H/t9-;6-;/m00./s1
InChIKeyAYDQSAHHOIJEDS-GNWZOFGVSA-N
MW521.00 g/mol
LogP2.80
Rot. Bonds6

About tert-butyl (3S)-3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylate;(3S)-N-(2,2-difluoroethyl)piperidine-3-carboxamide;hydrochloride

tert-butyl (3S)-3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylate;(3S)-N-(2,2-difluoroethyl)piperidine-3-carboxamide;hydrochloride (PubChem CID 165021236) has the molecular formula C21H37ClF4N4O4 and a molecular weight of 521.00 g/mol. Its IUPAC name is tert-butyl (3S)-3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylate;(3S)-N-(2,2-difluoroethyl)piperidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Nametert-butyl (3S)-3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylate;(3S)-N-(2,2-difluoroethyl)piperidine-3-carboxamide;hydrochloride
PubChem CID165021236
Molecular FormulaC21H37ClF4N4O4
Molecular Weight521.00 g/mol
Exact Mass520.24
IUPAC Nametert-butyl (3S)-3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylate;(3S)-N-(2,2-difluoroethyl)piperidine-3-carboxamide;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C(=O)NCC(F)F)C1.Cl.O=C(NCC(F)F)[C@H]1CCCNC1
InChIInChI=1S/C13H22F2N2O3.C8H14F2N2O.ClH/c1-13(2,3)20-12(19)17-6-4-5-9(8-17)11(18)16-7-10(14)15;9-7(10)5-12-8(13)6-2-1-3-11-4-6;/h9-10H,4-8H2,1-3H3,(H,16,18);6-7,11H,1-5H2,(H,12,13);1H/t9-;6-;/m00./s1
InChIKeyAYDQSAHHOIJEDS-GNWZOFGVSA-N
XLogP2.80
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.00
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-butyl 4-amino-3-(trifluoromethyl)piperidine-1-carboxylate;tert-butyl 4-oxo-3-(trifluoromethyl)piperidine-1-carboxylate
CID 117761312
Tert-butyl 3-(2,2,2-trifluoroethylcarbamoyl)piperidine-1-carboxylate
CID 129054391
tert-butyl (3S)-3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylate
CID 154662961
tert-butyl (3R)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoro-N-[[(3S)-piperidin-3-yl]methyl]acetamide;hydrochloride
CID 157130990
tert-butyl 4-methyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate;methane;2,2,2-trifluoro-N-(4-methylpiperidin-4-yl)acetamide;dihydrochloride
CID 157829600
tert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate
CID 158445212
tert-butyl (3S)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoro-N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride
CID 159855704
methane;bis((3S)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide)
CID 161201486
tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperidine-1-carboxylate;N,N-dimethyl-2-piperidin-4-ylacetamide;2,2,2-trifluoroacetic acid
CID 163508004
Tert-butyl 3-[(2,2-difluoroethyl)carbamoyl]piperidine-1-carboxylate
CID 172906429
Tert-butyl 4,4-difluoro-3-(methylcarbamoyl)piperidine-1-carboxylate
CID 176387495
Ethyl 4-[[1-(2,2,2-trifluoroacetyl)piperidine-3-carbonyl]amino]piperidine-1-carboxylate
CID 110344238

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylate;(3S)-N-(2,2-difluoroethyl)piperidine-3-carboxamide;hydrochloride?
The IUPAC name of tert-butyl (3S)-3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylate;(3S)-N-(2,2-difluoroethyl)piperidine-3-carboxamide;hydrochloride (CID 165021236) is tert-butyl (3S)-3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylate;(3S)-N-(2,2-difluoroethyl)piperidine-3-carboxamide;hydrochloride.
What is the SMILES notation for tert-butyl (3S)-3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylate;(3S)-N-(2,2-difluoroethyl)piperidine-3-carboxamide;hydrochloride?
The canonical SMILES for tert-butyl (3S)-3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylate;(3S)-N-(2,2-difluoroethyl)piperidine-3-carboxamide;hydrochloride is CC(C)(C)OC(=O)N1CCC[C@H](C(=O)NCC(F)F)C1.Cl.O=C(NCC(F)F)[C@H]1CCCNC1.
What is the InChIKey of tert-butyl (3S)-3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylate;(3S)-N-(2,2-difluoroethyl)piperidine-3-carboxamide;hydrochloride?
The InChIKey is AYDQSAHHOIJEDS-GNWZOFGVSA-N. The full InChI is InChI=1S/C13H22F2N2O3.C8H14F2N2O.ClH/c1-13(2,3)20-12(19)17-6-4-5-9(8-17)11(18)16-7-10(14)15;9-7(10)5-12-8(13)6-2-1-3-11-4-6;/h9-10H,4-8H2,1-3H3,(H,16,18);6-7,11H,1-5H2,(H,12,13);1H/t9-;6-;/m00./s1.
What are the key properties of tert-butyl (3S)-3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylate;(3S)-N-(2,2-difluoroethyl)piperidine-3-carboxamide;hydrochloride?
tert-butyl (3S)-3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylate;(3S)-N-(2,2-difluoroethyl)piperidine-3-carboxamide;hydrochloride has a molecular weight of 521.00 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylate;(3S)-N-(2,2-difluoroethyl)piperidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 165021236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).