(3R)-1-[(5R)-8-cyano-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid

C31H27N3O5 — CID 168678944

IUPAC(3R)-1-[(5R)-8-cyano-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid
SMILESCc1c(-c2ccc3c(c2)OCCO3)cccc1-c1nc2cc3c(c(C#N)c2o1)CC[C@H]3N1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C31H27N3O5/c1-17-20(18-5-8-27-28(13-18)38-12-11-37-27)3-2-4-21(17)30-33-25-14-23-22(24(15-32)29(25)39-30)6-7-26(23)34-10-9-19(16-34)31(35)36/h2-5,8,13-14,19,26H,6-7,9-12,16H2,1H3,(H,35,36)/t19-,26-/m1/s1
InChIKeyFHFTZZBZSLPKIQ-NIYFSFCBSA-N
MW521.57 g/mol
LogP5.51
Rot. Bonds4

About (3R)-1-[(5R)-8-cyano-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid

(3R)-1-[(5R)-8-cyano-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid (PubChem CID 168678944) has the molecular formula C31H27N3O5 and a molecular weight of 521.57 g/mol. Its IUPAC name is (3R)-1-[(5R)-8-cyano-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(5R)-8-cyano-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid
PubChem CID168678944
Molecular FormulaC31H27N3O5
Molecular Weight521.57 g/mol
Exact Mass521.20
IUPAC Name(3R)-1-[(5R)-8-cyano-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid
SMILESCc1c(-c2ccc3c(c2)OCCO3)cccc1-c1nc2cc3c(c(C#N)c2o1)CC[C@H]3N1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C31H27N3O5/c1-17-20(18-5-8-27-28(13-18)38-12-11-37-27)3-2-4-21(17)30-33-25-14-23-22(24(15-32)29(25)39-30)6-7-26(23)34-10-9-19(16-34)31(35)36/h2-5,8,13-14,19,26H,6-7,9-12,16H2,1H3,(H,35,36)/t19-,26-/m1/s1
InChIKeyFHFTZZBZSLPKIQ-NIYFSFCBSA-N
XLogP5.51
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.57
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-1-[(5R)-8-cyano-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(5R)-8-cyano-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(5R)-8-cyano-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid (CID 168678944) is (3R)-1-[(5R)-8-cyano-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(5R)-8-cyano-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(5R)-8-cyano-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid is Cc1c(-c2ccc3c(c2)OCCO3)cccc1-c1nc2cc3c(c(C#N)c2o1)CC[C@H]3N1CC[C@@H](C(=O)O)C1.
What is the InChIKey of (3R)-1-[(5R)-8-cyano-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is FHFTZZBZSLPKIQ-NIYFSFCBSA-N. The full InChI is InChI=1S/C31H27N3O5/c1-17-20(18-5-8-27-28(13-18)38-12-11-37-27)3-2-4-21(17)30-33-25-14-23-22(24(15-32)29(25)39-30)6-7-26(23)34-10-9-19(16-34)31(35)36/h2-5,8,13-14,19,26H,6-7,9-12,16H2,1H3,(H,35,36)/t19-,26-/m1/s1.
What are the key properties of (3R)-1-[(5R)-8-cyano-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid?
(3R)-1-[(5R)-8-cyano-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 521.57 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(5R)-8-cyano-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168678944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).