(3R,4S)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxylic acid

C22H25Cl2N3O3 — CID 67479083

IUPAC(3R,4S)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxylic acid
SMILESCc1cc(Cl)c(O[C@H]2CCN(c3ccc([C@H]4CCNC[C@@H]4C(=O)O)cn3)C2)c(Cl)c1
InChIInChI=1S/C22H25Cl2N3O3/c1-13-8-18(23)21(19(24)9-13)30-15-5-7-27(12-15)20-3-2-14(10-26-20)16-4-6-25-11-17(16)22(28)29/h2-3,8-10,15-17,25H,4-7,11-12H2,1H3,(H,28,29)/t15-,16+,17-/m0/s1
InChIKeyCOROOSSDWSUQKL-BBWFWOEESA-N
MW450.37 g/mol
LogP4.13
Rot. Bonds5

About (3R,4S)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxylic acid

(3R,4S)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxylic acid (PubChem CID 67479083) has the molecular formula C22H25Cl2N3O3 and a molecular weight of 450.37 g/mol. Its IUPAC name is (3R,4S)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxylic acid
PubChem CID67479083
Molecular FormulaC22H25Cl2N3O3
Molecular Weight450.37 g/mol
Exact Mass449.13
IUPAC Name(3R,4S)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxylic acid
SMILESCc1cc(Cl)c(O[C@H]2CCN(c3ccc([C@H]4CCNC[C@@H]4C(=O)O)cn3)C2)c(Cl)c1
InChIInChI=1S/C22H25Cl2N3O3/c1-13-8-18(23)21(19(24)9-13)30-15-5-7-27(12-15)20-3-2-14(10-26-20)16-4-6-25-11-17(16)22(28)29/h2-3,8-10,15-17,25H,4-7,11-12H2,1H3,(H,28,29)/t15-,16+,17-/m0/s1
InChIKeyCOROOSSDWSUQKL-BBWFWOEESA-N
XLogP4.13
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxylic acid (CID 67479083) is (3R,4S)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxylic acid is Cc1cc(Cl)c(O[C@H]2CCN(c3ccc([C@H]4CCNC[C@@H]4C(=O)O)cn3)C2)c(Cl)c1.
What is the InChIKey of (3R,4S)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxylic acid?
The InChIKey is COROOSSDWSUQKL-BBWFWOEESA-N. The full InChI is InChI=1S/C22H25Cl2N3O3/c1-13-8-18(23)21(19(24)9-13)30-15-5-7-27(12-15)20-3-2-14(10-26-20)16-4-6-25-11-17(16)22(28)29/h2-3,8-10,15-17,25H,4-7,11-12H2,1H3,(H,28,29)/t15-,16+,17-/m0/s1.
What are the key properties of (3R,4S)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxylic acid?
(3R,4S)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxylic acid has a molecular weight of 450.37 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 67479083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).