(3S,5R)-1-[(2,4-difluorophenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid

C18H22F2N2O3 — CID 56873893

IUPAC(3S,5R)-1-[(2,4-difluorophenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](C(=O)N2CCCC2)CN(Cc2ccc(F)cc2F)C1
InChIInChI=1S/C18H22F2N2O3/c19-15-4-3-12(16(20)8-15)9-21-10-13(7-14(11-21)18(24)25)17(23)22-5-1-2-6-22/h3-4,8,13-14H,1-2,5-7,9-11H2,(H,24,25)/t13-,14+/m1/s1
InChIKeyHTRDVGDFDNLJAZ-KGLIPLIRSA-N
MW352.38 g/mol
LogP2.11
Rot. Bonds4

About (3S,5R)-1-[(2,4-difluorophenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid

(3S,5R)-1-[(2,4-difluorophenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid (PubChem CID 56873893) has the molecular formula C18H22F2N2O3 and a molecular weight of 352.38 g/mol. Its IUPAC name is (3S,5R)-1-[(2,4-difluorophenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-1-[(2,4-difluorophenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
PubChem CID56873893
Molecular FormulaC18H22F2N2O3
Molecular Weight352.38 g/mol
Exact Mass352.16
IUPAC Name(3S,5R)-1-[(2,4-difluorophenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](C(=O)N2CCCC2)CN(Cc2ccc(F)cc2F)C1
InChIInChI=1S/C18H22F2N2O3/c19-15-4-3-12(16(20)8-15)9-21-10-13(7-14(11-21)18(24)25)17(23)22-5-1-2-6-22/h3-4,8,13-14H,1-2,5-7,9-11H2,(H,24,25)/t13-,14+/m1/s1
InChIKeyHTRDVGDFDNLJAZ-KGLIPLIRSA-N
XLogP2.11
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-[(2,4-difluorophenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S,5R)-1-[(2,4-difluorophenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid (CID 56873893) is (3S,5R)-1-[(2,4-difluorophenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,5R)-1-[(2,4-difluorophenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S,5R)-1-[(2,4-difluorophenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid is O=C(O)[C@H]1C[C@@H](C(=O)N2CCCC2)CN(Cc2ccc(F)cc2F)C1.
What is the InChIKey of (3S,5R)-1-[(2,4-difluorophenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is HTRDVGDFDNLJAZ-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H22F2N2O3/c19-15-4-3-12(16(20)8-15)9-21-10-13(7-14(11-21)18(24)25)17(23)22-5-1-2-6-22/h3-4,8,13-14H,1-2,5-7,9-11H2,(H,24,25)/t13-,14+/m1/s1.
What are the key properties of (3S,5R)-1-[(2,4-difluorophenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid?
(3S,5R)-1-[(2,4-difluorophenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 352.38 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-[(2,4-difluorophenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 56873893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).