(2S)-1-[4-[[(1S,5R)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid

C30H31ClF4N2O5 — CID 118653686

IUPAC(2S)-1-[4-[[(1S,5R)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(CN2[C@@H]3CC[C@H]2CC(Oc2cc(Cl)cc(OC(F)(F)F)c2)C3)cc1F
InChIInChI=1S/C30H31ClF4N2O5/c31-18-9-21(13-23(10-18)42-30(33,34)35)41-22-11-19-5-6-20(12-22)37(19)15-17-8-26(32)25(14-24(17)16-3-4-16)28(38)36-7-1-2-27(36)29(39)40/h8-10,13-14,16,19-20,22,27H,1-7,11-12,15H2,(H,39,40)/t19-,20+,22?,27-/m0/s1
InChIKeyJKIALRAUMYHXGW-FMGOEWIWSA-N
MW611.03 g/mol
LogP6.52
Rot. Bonds8

About (2S)-1-[4-[[(1S,5R)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[4-[[(1S,5R)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 118653686) has the molecular formula C30H31ClF4N2O5 and a molecular weight of 611.03 g/mol. Its IUPAC name is (2S)-1-[4-[[(1S,5R)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-[[(1S,5R)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
PubChem CID118653686
Molecular FormulaC30H31ClF4N2O5
Molecular Weight611.03 g/mol
Exact Mass610.19
IUPAC Name(2S)-1-[4-[[(1S,5R)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(CN2[C@@H]3CC[C@H]2CC(Oc2cc(Cl)cc(OC(F)(F)F)c2)C3)cc1F
InChIInChI=1S/C30H31ClF4N2O5/c31-18-9-21(13-23(10-18)42-30(33,34)35)41-22-11-19-5-6-20(12-22)37(19)15-17-8-26(32)25(14-24(17)16-3-4-16)28(38)36-7-1-2-27(36)29(39)40/h8-10,13-14,16,19-20,22,27H,1-7,11-12,15H2,(H,39,40)/t19-,20+,22?,27-/m0/s1
InChIKeyJKIALRAUMYHXGW-FMGOEWIWSA-N
XLogP6.52
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.03
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[4-[[(1S,5R)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[[(1S,5R)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-[[(1S,5R)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid (CID 118653686) is (2S)-1-[4-[[(1S,5R)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-[[(1S,5R)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-[[(1S,5R)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(CN2[C@@H]3CC[C@H]2CC(Oc2cc(Cl)cc(OC(F)(F)F)c2)C3)cc1F.
What is the InChIKey of (2S)-1-[4-[[(1S,5R)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JKIALRAUMYHXGW-FMGOEWIWSA-N. The full InChI is InChI=1S/C30H31ClF4N2O5/c31-18-9-21(13-23(10-18)42-30(33,34)35)41-22-11-19-5-6-20(12-22)37(19)15-17-8-26(32)25(14-24(17)16-3-4-16)28(38)36-7-1-2-27(36)29(39)40/h8-10,13-14,16,19-20,22,27H,1-7,11-12,15H2,(H,39,40)/t19-,20+,22?,27-/m0/s1.
What are the key properties of (2S)-1-[4-[[(1S,5R)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[4-[[(1S,5R)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 611.03 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[[(1S,5R)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118653686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).