methyl 4,4-difluoro-2-(3-hydroxypropyl)pyrrolidine-2-carboxylate

C9H15F2NO3 — CID 165123703

IUPACmethyl 4,4-difluoro-2-(3-hydroxypropyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1(CCCO)CC(F)(F)CN1
InChIInChI=1S/C9H15F2NO3/c1-15-7(14)8(3-2-4-13)5-9(10,11)6-12-8/h12-13H,2-6H2,1H3
InChIKeyWTNKRACTDMPBLV-UHFFFAOYSA-N
MW223.22 g/mol
LogP0.30
Rot. Bonds4

About methyl 4,4-difluoro-2-(3-hydroxypropyl)pyrrolidine-2-carboxylate

methyl 4,4-difluoro-2-(3-hydroxypropyl)pyrrolidine-2-carboxylate (PubChem CID 165123703) has the molecular formula C9H15F2NO3 and a molecular weight of 223.22 g/mol. Its IUPAC name is methyl 4,4-difluoro-2-(3-hydroxypropyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,4-difluoro-2-(3-hydroxypropyl)pyrrolidine-2-carboxylate
PubChem CID165123703
Molecular FormulaC9H15F2NO3
Molecular Weight223.22 g/mol
Exact Mass223.10
IUPAC Namemethyl 4,4-difluoro-2-(3-hydroxypropyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1(CCCO)CC(F)(F)CN1
InChIInChI=1S/C9H15F2NO3/c1-15-7(14)8(3-2-4-13)5-9(10,11)6-12-8/h12-13H,2-6H2,1H3
InChIKeyWTNKRACTDMPBLV-UHFFFAOYSA-N
XLogP0.30
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-(2-chloroethyl)-4,4-difluoropyrrolidine-2-carboxylate
CID 170992175
methyl 6-(3-chloropropyl)-5-azaspiro[2.4]heptane-6-carboxylate
CID 168990878
methyl 3,3-difluoro-1-(8-hydroxyoctyl)cyclobutane-1-carboxylate
CID 155658226
methyl (2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylate
CID 165124295
methyl 2-hexylpyrrolidine-2-carboxylate
CID 123305776
methyl 2-(3-chloropropyl)-4-(difluoromethylidene)pyrrolidine-2-carboxylate
CID 166095886
methyl 1-(bromomethyl)-3,3-difluorocyclobutane-1-carboxylate
CID 146155096
methyl 1-(7-hydroxyheptoxy)cyclopropane-1-carboxylate
CID 154931265
2-(4,4-difluoro-2-methylpyrrolidin-2-yl)acetic acid
CID 174770713
methyl 5-(3-chloropropyl)-4-azaspiro[2.4]heptane-5-carboxylate;hydrochloride
CID 170166743
methyl (2R)-2-propylpiperidine-2-carboxylate
CID 95169858
methyl 1-(2-hydroxyethyl)-3,3-dimethoxycyclobutane-1-carboxylate
CID 90016982

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-difluoro-2-(3-hydroxypropyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4,4-difluoro-2-(3-hydroxypropyl)pyrrolidine-2-carboxylate (CID 165123703) is methyl 4,4-difluoro-2-(3-hydroxypropyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4,4-difluoro-2-(3-hydroxypropyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4,4-difluoro-2-(3-hydroxypropyl)pyrrolidine-2-carboxylate is COC(=O)C1(CCCO)CC(F)(F)CN1.
What is the InChIKey of methyl 4,4-difluoro-2-(3-hydroxypropyl)pyrrolidine-2-carboxylate?
The InChIKey is WTNKRACTDMPBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO3/c1-15-7(14)8(3-2-4-13)5-9(10,11)6-12-8/h12-13H,2-6H2,1H3.
What are the key properties of methyl 4,4-difluoro-2-(3-hydroxypropyl)pyrrolidine-2-carboxylate?
methyl 4,4-difluoro-2-(3-hydroxypropyl)pyrrolidine-2-carboxylate has a molecular weight of 223.22 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-difluoro-2-(3-hydroxypropyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 165123703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).