(2R)-2-(2,6-difluorophenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid

C18H22F2N2O3 — CID 97190780

IUPAC(2R)-2-(2,6-difluorophenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid
SMILESO=C(O)[C@@H](c1c(F)cccc1F)N1CCC(C(=O)N2CCCC2)CC1
InChIInChI=1S/C18H22F2N2O3/c19-13-4-3-5-14(20)15(13)16(18(24)25)21-10-6-12(7-11-21)17(23)22-8-1-2-9-22/h3-5,12,16H,1-2,6-11H2,(H,24,25)/t16-/m1/s1
InChIKeyDNWKHNKGLGCWFG-MRXNPFEDSA-N
MW352.38 g/mol
LogP2.42
Rot. Bonds4

About (2R)-2-(2,6-difluorophenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid

(2R)-2-(2,6-difluorophenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid (PubChem CID 97190780) has the molecular formula C18H22F2N2O3 and a molecular weight of 352.38 g/mol. Its IUPAC name is (2R)-2-(2,6-difluorophenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-(2,6-difluorophenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid
PubChem CID97190780
Molecular FormulaC18H22F2N2O3
Molecular Weight352.38 g/mol
Exact Mass352.16
IUPAC Name(2R)-2-(2,6-difluorophenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid
SMILESO=C(O)[C@@H](c1c(F)cccc1F)N1CCC(C(=O)N2CCCC2)CC1
InChIInChI=1S/C18H22F2N2O3/c19-13-4-3-5-14(20)15(13)16(18(24)25)21-10-6-12(7-11-21)17(23)22-8-1-2-9-22/h3-5,12,16H,1-2,6-11H2,(H,24,25)/t16-/m1/s1
InChIKeyDNWKHNKGLGCWFG-MRXNPFEDSA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(3-fluoro-4-methoxyphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid
CID 97198289
(2R)-2-(4-carbamoylpiperidin-1-yl)-2-(2-fluoro-6-propan-2-yloxyphenyl)acetic acid
CID 97191658
azepan-1-yl(cyclopropyl)methanone;1,3-difluoro-2-phenylbenzene
CID 169240229
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 17477999
azetidin-1-yl(cyclopropyl)methanone;1,3-difluoro-2-phenylbenzene;methanamine
CID 169240371
N,N-diethyl-2-phenyl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetamide
CID 55469592
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 25249332
cyclopropyl-[4-(2,6-difluorophenyl)piperazin-1-yl]methanone
CID 113081215
(2S)-2-(4-methoxy-3-methylphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid
CID 97208051
cyclopropyl-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]methanone
CID 34228816
azepan-1-yl-[1-[2-(2-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]methanone
CID 110887653
2,2-diphenyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 113002906

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,6-difluorophenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-(2,6-difluorophenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid (CID 97190780) is (2R)-2-(2,6-difluorophenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-(2,6-difluorophenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-(2,6-difluorophenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid is O=C(O)[C@@H](c1c(F)cccc1F)N1CCC(C(=O)N2CCCC2)CC1.
What is the InChIKey of (2R)-2-(2,6-difluorophenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid?
The InChIKey is DNWKHNKGLGCWFG-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H22F2N2O3/c19-13-4-3-5-14(20)15(13)16(18(24)25)21-10-6-12(7-11-21)17(23)22-8-1-2-9-22/h3-5,12,16H,1-2,6-11H2,(H,24,25)/t16-/m1/s1.
What are the key properties of (2R)-2-(2,6-difluorophenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid?
(2R)-2-(2,6-difluorophenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid has a molecular weight of 352.38 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,6-difluorophenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid is sourced from PubChem (CID 97190780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).