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

C30H24ClN3O5 — CID 168678943

IUPAC(3R)-1-[(5S)-2-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid
SMILESN#Cc1c2c(cc3nc(-c4cccc(-c5ccc6c(c5)OCCO6)c4Cl)oc13)[C@@H](N1CC[C@@H](C(=O)O)C1)CC2
InChIInChI=1S/C30H24ClN3O5/c31-27-18(16-4-7-25-26(12-16)38-11-10-37-25)2-1-3-20(27)29-33-23-13-21-19(22(14-32)28(23)39-29)5-6-24(21)34-9-8-17(15-34)30(35)36/h1-4,7,12-13,17,24H,5-6,8-11,15H2,(H,35,36)/t17-,24+/m1/s1
InChIKeyIVZRUZPDYNQPID-OSPHWJPCSA-N
MW541.99 g/mol
LogP5.85
Rot. Bonds4

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

(3R)-1-[(5S)-2-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid (PubChem CID 168678943) has the molecular formula C30H24ClN3O5 and a molecular weight of 541.99 g/mol. Its IUPAC name is (3R)-1-[(5S)-2-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(5S)-2-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid
PubChem CID168678943
Molecular FormulaC30H24ClN3O5
Molecular Weight541.99 g/mol
Exact Mass541.14
IUPAC Name(3R)-1-[(5S)-2-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid
SMILESN#Cc1c2c(cc3nc(-c4cccc(-c5ccc6c(c5)OCCO6)c4Cl)oc13)[C@@H](N1CC[C@@H](C(=O)O)C1)CC2
InChIInChI=1S/C30H24ClN3O5/c31-27-18(16-4-7-25-26(12-16)38-11-10-37-25)2-1-3-20(27)29-33-23-13-21-19(22(14-32)28(23)39-29)5-6-24(21)34-9-8-17(15-34)30(35)36/h1-4,7,12-13,17,24H,5-6,8-11,15H2,(H,35,36)/t17-,24+/m1/s1
InChIKeyIVZRUZPDYNQPID-OSPHWJPCSA-N
XLogP5.85
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.99
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-1-[(5S)-2-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-8-cyano-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-[(5S)-2-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(5S)-2-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid (CID 168678943) is (3R)-1-[(5S)-2-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(5S)-2-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(5S)-2-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid is N#Cc1c2c(cc3nc(-c4cccc(-c5ccc6c(c5)OCCO6)c4Cl)oc13)[C@@H](N1CC[C@@H](C(=O)O)C1)CC2.
What is the InChIKey of (3R)-1-[(5S)-2-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is IVZRUZPDYNQPID-OSPHWJPCSA-N. The full InChI is InChI=1S/C30H24ClN3O5/c31-27-18(16-4-7-25-26(12-16)38-11-10-37-25)2-1-3-20(27)29-33-23-13-21-19(22(14-32)28(23)39-29)5-6-24(21)34-9-8-17(15-34)30(35)36/h1-4,7,12-13,17,24H,5-6,8-11,15H2,(H,35,36)/t17-,24+/m1/s1.
What are the key properties of (3R)-1-[(5S)-2-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid?
(3R)-1-[(5S)-2-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 541.99 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(5S)-2-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168678943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).