(2R,3R)-1-[1-[(2-fluorophenyl)carbamoyl]piperidine-3-carbonyl]-2-methylpiperidine-3-carboxylic acid

C20H26FN3O4 — CID 122115369

IUPAC(2R,3R)-1-[1-[(2-fluorophenyl)carbamoyl]piperidine-3-carbonyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)C1CCCN(C(=O)Nc2ccccc2F)C1
InChIInChI=1S/C20H26FN3O4/c1-13-15(19(26)27)7-5-11-24(13)18(25)14-6-4-10-23(12-14)20(28)22-17-9-3-2-8-16(17)21/h2-3,8-9,13-15H,4-7,10-12H2,1H3,(H,22,28)(H,26,27)/t13-,14?,15-/m1/s1
InChIKeySIQATWGUIAVAAM-GIJJTGMTSA-N
MW391.44 g/mol
LogP2.78
Rot. Bonds3

About (2R,3R)-1-[1-[(2-fluorophenyl)carbamoyl]piperidine-3-carbonyl]-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-[1-[(2-fluorophenyl)carbamoyl]piperidine-3-carbonyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122115369) has the molecular formula C20H26FN3O4 and a molecular weight of 391.44 g/mol. Its IUPAC name is (2R,3R)-1-[1-[(2-fluorophenyl)carbamoyl]piperidine-3-carbonyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-[1-[(2-fluorophenyl)carbamoyl]piperidine-3-carbonyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122115369
Molecular FormulaC20H26FN3O4
Molecular Weight391.44 g/mol
Exact Mass391.19
IUPAC Name(2R,3R)-1-[1-[(2-fluorophenyl)carbamoyl]piperidine-3-carbonyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)C1CCCN(C(=O)Nc2ccccc2F)C1
InChIInChI=1S/C20H26FN3O4/c1-13-15(19(26)27)7-5-11-24(13)18(25)14-6-4-10-23(12-14)20(28)22-17-9-3-2-8-16(17)21/h2-3,8-9,13-15H,4-7,10-12H2,1H3,(H,22,28)(H,26,27)/t13-,14?,15-/m1/s1
InChIKeySIQATWGUIAVAAM-GIJJTGMTSA-N
XLogP2.78
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[(2-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512627
3-[2-(1-aminoethyl)piperidine-1-carbonyl]-N-(2-fluorophenyl)piperidine-1-carboxamide
CID 119435464
(3R)-N-(2-fluorophenyl)-3-methylpiperidine-1-carboxamide
CID 41097666
N-(2-fluorophenyl)-3-(3-methylpiperazine-1-carbonyl)piperidine-1-carboxamide;hydrochloride
CID 119577627
N-(2-fluorophenyl)-3-(N'-hydroxycarbamimidoyl)piperidine-1-carboxamide
CID 77041701
(3R)-3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-(2-fluorophenyl)piperidine-1-carboxamide
CID 51950903
(2R,3R)-1-[1-(cyclopropanecarbonyl)piperidine-3-carbonyl]-2-methylpiperidine-3-carboxylic acid
CID 122115367
3-N-(2-aminophenyl)-1-N-(2-fluorophenyl)piperidine-1,3-dicarboxamide;hydrochloride
CID 119422157
methyl 1-[(2-fluorophenyl)carbamoyl]pyrrolidine-3-carboxylate
CID 47258210
3-[[1-[(2-fluorophenyl)carbamoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 119350889
(2R)-N-(2-fluorophenyl)-2-methylpiperidine-1-carboxamide
CID 40611905
3-N-[2-(ethylaminomethyl)phenyl]-1-N-(2-fluorophenyl)piperidine-1,3-dicarboxamide
CID 119439381

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[1-[(2-fluorophenyl)carbamoyl]piperidine-3-carbonyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-[1-[(2-fluorophenyl)carbamoyl]piperidine-3-carbonyl]-2-methylpiperidine-3-carboxylic acid (CID 122115369) is (2R,3R)-1-[1-[(2-fluorophenyl)carbamoyl]piperidine-3-carbonyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-[1-[(2-fluorophenyl)carbamoyl]piperidine-3-carbonyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-[1-[(2-fluorophenyl)carbamoyl]piperidine-3-carbonyl]-2-methylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)C1CCCN(C(=O)Nc2ccccc2F)C1.
What is the InChIKey of (2R,3R)-1-[1-[(2-fluorophenyl)carbamoyl]piperidine-3-carbonyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is SIQATWGUIAVAAM-GIJJTGMTSA-N. The full InChI is InChI=1S/C20H26FN3O4/c1-13-15(19(26)27)7-5-11-24(13)18(25)14-6-4-10-23(12-14)20(28)22-17-9-3-2-8-16(17)21/h2-3,8-9,13-15H,4-7,10-12H2,1H3,(H,22,28)(H,26,27)/t13-,14?,15-/m1/s1.
What are the key properties of (2R,3R)-1-[1-[(2-fluorophenyl)carbamoyl]piperidine-3-carbonyl]-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-[1-[(2-fluorophenyl)carbamoyl]piperidine-3-carbonyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 391.44 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[1-[(2-fluorophenyl)carbamoyl]piperidine-3-carbonyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122115369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).