ethyl (3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylate

C10H17F2NO2 — CID 28869444

IUPACethyl (3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(CC(F)F)C1
InChIInChI=1S/C10H17F2NO2/c1-2-15-10(14)8-4-3-5-13(6-8)7-9(11)12/h8-9H,2-7H2,1H3/t8-/m0/s1
InChIKeyOABUDWSXAXKABV-QMMMGPOBSA-N
MW221.25 g/mol
LogP1.53
Rot. Bonds4

About ethyl (3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylate

ethyl (3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylate (PubChem CID 28869444) has the molecular formula C10H17F2NO2 and a molecular weight of 221.25 g/mol. Its IUPAC name is ethyl (3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylate
PubChem CID28869444
Molecular FormulaC10H17F2NO2
Molecular Weight221.25 g/mol
Exact Mass221.12
IUPAC Nameethyl (3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(CC(F)F)C1
InChIInChI=1S/C10H17F2NO2/c1-2-15-10(14)8-4-3-5-13(6-8)7-9(11)12/h8-9H,2-7H2,1H3/t8-/m0/s1
InChIKeyOABUDWSXAXKABV-QMMMGPOBSA-N
XLogP1.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-(2-hydroxybutyl)piperidine-3-carboxylate
CID 60885528
ethyl (3R)-1-(2,2-dimethoxyethyl)piperidine-3-carboxylate
CID 115538052
ethyl (3S)-1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-3-carboxylate
CID 113330813
3-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-methylpropanoic acid
CID 106484520
ethyl 1-(3-amino-2-methylpropyl)piperidine-3-carboxylate
CID 63383012
ethyl 1-(3-amino-2-ethoxypropyl)piperidine-3-carboxylate
CID 63383208
ethyl (3R)-1-(3-ethoxy-2-hydroxypropyl)piperidine-3-carboxylate
CID 81338320
ethyl (3R)-1-(2-fluoroethyl)piperidine-3-carboxylate
CID 81361898
ethyl (3R)-1-(cyclopropylmethyl)piperidine-3-carboxylate
CID 81338188
ethyl (3S)-1-propylpiperidine-3-carboxylate
CID 51669174
2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetic acid
CID 52903753
(3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylic acid
CID 28869402

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylate (CID 28869444) is ethyl (3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(CC(F)F)C1.
What is the InChIKey of ethyl (3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylate?
The InChIKey is OABUDWSXAXKABV-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17F2NO2/c1-2-15-10(14)8-4-3-5-13(6-8)7-9(11)12/h8-9H,2-7H2,1H3/t8-/m0/s1.
What are the key properties of ethyl (3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylate?
ethyl (3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylate has a molecular weight of 221.25 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylate is sourced from PubChem (CID 28869444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).