(3R)-3-[(S)-(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylic acid

C12H19F2NO3 — CID 149431722

IUPAC(3R)-3-[(S)-(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@@H]([C@@H](O)C2CCC(F)(F)CC2)C1
InChIInChI=1S/C12H19F2NO3/c13-12(14)4-1-8(2-5-12)10(16)9-3-6-15(7-9)11(17)18/h8-10,16H,1-7H2,(H,17,18)/t9-,10+/m1/s1
InChIKeyMLDWPMHXFQYYEQ-ZJUUUORDSA-N
MW263.28 g/mol
LogP2.17
Rot. Bonds2

About (3R)-3-[(S)-(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylic acid

(3R)-3-[(S)-(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylic acid (PubChem CID 149431722) has the molecular formula C12H19F2NO3 and a molecular weight of 263.28 g/mol. Its IUPAC name is (3R)-3-[(S)-(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[(S)-(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylic acid
PubChem CID149431722
Molecular FormulaC12H19F2NO3
Molecular Weight263.28 g/mol
Exact Mass263.13
IUPAC Name(3R)-3-[(S)-(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@@H]([C@@H](O)C2CCC(F)(F)CC2)C1
InChIInChI=1S/C12H19F2NO3/c13-12(14)4-1-8(2-5-12)10(16)9-3-6-15(7-9)11(17)18/h8-10,16H,1-7H2,(H,17,18)/t9-,10+/m1/s1
InChIKeyMLDWPMHXFQYYEQ-ZJUUUORDSA-N
XLogP2.17
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4,4-Difluorocyclohexyl)hydroxymethyl]pyrrolidine-1-carboxylic Acid t-Butyl Ester
CID 58104610
(R)-3-[(S)-(4,4-Difluorocyclohexyl)hydroxymethyl]pyrrolidine-1-carboxylic acid t-butyl ester
CID 66892198
tert-butyl (3R)-3-[(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 66892199
tert-butyl 3-[(S)-(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 66892200
3-[(4,4-Difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylic acid
CID 66900267
tert-butyl (3S)-3-[(R)-(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 123927447
8,8-Difluoro-3-methoxy-2-azaspiro[4.5]decane-2-carboxylic acid
CID 175780727
8,8-Difluoro-3-hydroxy-2-azaspiro[4.5]decane-2-carboxylic acid
CID 175780761
3,3,3-Trifluoro-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one
CID 79546605
Tert-butyl 3-(5,5,5-trifluoro-1-hydroxypentyl)pyrrolidine-1-carboxylate
CID 107092991
(S)-3-((R)-cyclohexylhydroxymethyl)pyrrolidine-1-carboxylic acid t-butyl ester
CID 58104612
3-[Cyclopentyl(hydroxy)methyl]pyrrolidine-1-carboxylic acid
CID 66857934

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(S)-(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[(S)-(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylic acid (CID 149431722) is (3R)-3-[(S)-(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[(S)-(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[(S)-(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylic acid is O=C(O)N1CC[C@@H]([C@@H](O)C2CCC(F)(F)CC2)C1.
What is the InChIKey of (3R)-3-[(S)-(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is MLDWPMHXFQYYEQ-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H19F2NO3/c13-12(14)4-1-8(2-5-12)10(16)9-3-6-15(7-9)11(17)18/h8-10,16H,1-7H2,(H,17,18)/t9-,10+/m1/s1.
What are the key properties of (3R)-3-[(S)-(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylic acid?
(3R)-3-[(S)-(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 263.28 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(S)-(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 149431722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).