(3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluoro-5-[(E)-prop-1-enyl]phenyl]pyrrolidine-3-carboxylic acid

C33H31FN2O4 — CID 163653422

IUPAC(3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluoro-5-[(E)-prop-1-enyl]phenyl]pyrrolidine-3-carboxylic acid
SMILESC/C=C/c1cc(N2CC[C@@H](C(=O)O)C2)cc(F)c1-c1ccc(OCc2ccccc2)nc1OCc1ccccc1
InChIInChI=1S/C33H31FN2O4/c1-2-9-25-18-27(36-17-16-26(20-36)33(37)38)19-29(34)31(25)28-14-15-30(39-21-23-10-5-3-6-11-23)35-32(28)40-22-24-12-7-4-8-13-24/h2-15,18-19,26H,16-17,20-22H2,1H3,(H,37,38)/b9-2+/t26-/m1/s1
InChIKeyIODQXCCPFBAZOH-HLEHSWLDSA-N
MW538.62 g/mol
LogP6.99
Rot. Bonds10

About (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluoro-5-[(E)-prop-1-enyl]phenyl]pyrrolidine-3-carboxylic acid

(3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluoro-5-[(E)-prop-1-enyl]phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 163653422) has the molecular formula C33H31FN2O4 and a molecular weight of 538.62 g/mol. Its IUPAC name is (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluoro-5-[(E)-prop-1-enyl]phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluoro-5-[(E)-prop-1-enyl]phenyl]pyrrolidine-3-carboxylic acid
PubChem CID163653422
Molecular FormulaC33H31FN2O4
Molecular Weight538.62 g/mol
Exact Mass538.23
IUPAC Name(3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluoro-5-[(E)-prop-1-enyl]phenyl]pyrrolidine-3-carboxylic acid
SMILESC/C=C/c1cc(N2CC[C@@H](C(=O)O)C2)cc(F)c1-c1ccc(OCc2ccccc2)nc1OCc1ccccc1
InChIInChI=1S/C33H31FN2O4/c1-2-9-25-18-27(36-17-16-26(20-36)33(37)38)19-29(34)31(25)28-14-15-30(39-21-23-10-5-3-6-11-23)35-32(28)40-22-24-12-7-4-8-13-24/h2-15,18-19,26H,16-17,20-22H2,1H3,(H,37,38)/b9-2+/t26-/m1/s1
InChIKeyIODQXCCPFBAZOH-HLEHSWLDSA-N
XLogP6.99
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.62
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluoro-5-[(E)-prop-1-enyl]phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluoro-5-[(E)-prop-1-enyl]phenyl]pyrrolidine-3-carboxylic acid (CID 163653422) is (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluoro-5-[(E)-prop-1-enyl]phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluoro-5-[(E)-prop-1-enyl]phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluoro-5-[(E)-prop-1-enyl]phenyl]pyrrolidine-3-carboxylic acid is C/C=C/c1cc(N2CC[C@@H](C(=O)O)C2)cc(F)c1-c1ccc(OCc2ccccc2)nc1OCc1ccccc1.
What is the InChIKey of (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluoro-5-[(E)-prop-1-enyl]phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is IODQXCCPFBAZOH-HLEHSWLDSA-N. The full InChI is InChI=1S/C33H31FN2O4/c1-2-9-25-18-27(36-17-16-26(20-36)33(37)38)19-29(34)31(25)28-14-15-30(39-21-23-10-5-3-6-11-23)35-32(28)40-22-24-12-7-4-8-13-24/h2-15,18-19,26H,16-17,20-22H2,1H3,(H,37,38)/b9-2+/t26-/m1/s1.
What are the key properties of (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluoro-5-[(E)-prop-1-enyl]phenyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluoro-5-[(E)-prop-1-enyl]phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 538.62 g/mol, XLogP of 6.99, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluoro-5-[(E)-prop-1-enyl]phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 163653422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).