ethyl (3S)-1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-3-carboxylate

C11H18F3NO3 — CID 113330813

IUPACethyl (3S)-1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(CC(O)C(F)(F)F)C1
InChIInChI=1S/C11H18F3NO3/c1-2-18-10(17)8-4-3-5-15(6-8)7-9(16)11(12,13)14/h8-9,16H,2-7H2,1H3/t8-,9?/m0/s1
InChIKeyDEGFTLJYNBKLDM-IENPIDJESA-N
MW269.26 g/mol
LogP1.18
Rot. Bonds4

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

ethyl (3S)-1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-3-carboxylate (PubChem CID 113330813) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is ethyl (3S)-1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-3-carboxylate
PubChem CID113330813
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Nameethyl (3S)-1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(CC(O)C(F)(F)F)C1
InChIInChI=1S/C11H18F3NO3/c1-2-18-10(17)8-4-3-5-15(6-8)7-9(16)11(12,13)14/h8-9,16H,2-7H2,1H3/t8-,9?/m0/s1
InChIKeyDEGFTLJYNBKLDM-IENPIDJESA-N
XLogP1.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(2-hydroxybutyl)piperidine-3-carboxylate
CID 60885528
ethyl (3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylate
CID 28869444
1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-3-carboxamide
CID 63902043
1-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-3-yl]ethanone
CID 63901490
ethyl (3R)-1-(2,2-dimethoxyethyl)piperidine-3-carboxylate
CID 115538052
ethyl (3R)-1-(3-ethoxy-2-hydroxypropyl)piperidine-3-carboxylate
CID 81338320
ethyl 1-(3-amino-2-methylpropyl)piperidine-3-carboxylate
CID 63383012
3-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-methylpropanoic acid
CID 106484520
ethyl 1-(3-amino-2-ethoxypropyl)piperidine-3-carboxylate
CID 63383208
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

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-3-carboxylate (CID 113330813) is ethyl (3S)-1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(CC(O)C(F)(F)F)C1.
What is the InChIKey of ethyl (3S)-1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-3-carboxylate?
The InChIKey is DEGFTLJYNBKLDM-IENPIDJESA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-2-18-10(17)8-4-3-5-15(6-8)7-9(16)11(12,13)14/h8-9,16H,2-7H2,1H3/t8-,9?/m0/s1.
What are the key properties of ethyl (3S)-1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-3-carboxylate?
ethyl (3S)-1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-3-carboxylate has a molecular weight of 269.26 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-3-carboxylate is sourced from PubChem (CID 113330813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).