(2S)-1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]pyrrolidine-2-carboxylic acid

C27H30FN3O5 — CID 90203262

IUPAC(2S)-1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2F)c1
InChIInChI=1S/C27H30FN3O5/c28-21-7-1-2-8-22(21)31(27(35)36-24-17-29-13-10-19(24)11-14-29)16-18-5-3-6-20(15-18)25(32)30-12-4-9-23(30)26(33)34/h1-3,5-8,15,19,23-24H,4,9-14,16-17H2,(H,33,34)/t23-,24-/m0/s1
InChIKeyNBAIUQUZNQTCQP-ZEQRLZLVSA-N
MW495.55 g/mol
LogP3.75
Rot. Bonds6

About (2S)-1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 90203262) has the molecular formula C27H30FN3O5 and a molecular weight of 495.55 g/mol. Its IUPAC name is (2S)-1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID90203262
Molecular FormulaC27H30FN3O5
Molecular Weight495.55 g/mol
Exact Mass495.22
IUPAC Name(2S)-1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2F)c1
InChIInChI=1S/C27H30FN3O5/c28-21-7-1-2-8-22(21)31(27(35)36-24-17-29-13-10-19(24)11-14-29)16-18-5-3-6-20(15-18)25(32)30-12-4-9-23(30)26(33)34/h1-3,5-8,15,19,23-24H,4,9-14,16-17H2,(H,33,34)/t23-,24-/m0/s1
InChIKeyNBAIUQUZNQTCQP-ZEQRLZLVSA-N
XLogP3.75
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate
CID 24774702
[(3R)-1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate
CID 24774706
(R)-methyl 3-(((2-fluorophenyl)((quinuclidin-3-yloxy)carbonyl)amino)-methyl)benzoate
CID 86720275
3-[(2-fluoro-N-[(3R)-quinuclidin-3-yl]oxycarbonyl-anilino)methyl]benzoic acid
CID 86720276
(R)-methyl-3-(((4-fluorophenyl)((quinuclidin-3-yloxy)carbonyl)amino)-methyl)benzoate
CID 86720704
Methyl 3-fluoro-5-[(2-fluoro-N-[(3R)-quinuclidin-3-yl]oxycarbonyl-anilino)methyl]benzoate
CID 86720708
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(2-fluorophenyl)carbamate
CID 87763747
(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[(3,4-difluorophenyl)methyl]-N-(2-fluorophenyl)carbamate
CID 87763752
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate
CID 87763766
methyl 3-[[N-(1-azabicyclo[2.2.2]octan-3-yloxycarbonyl)-2-fluoroanilino]methyl]benzoate
CID 90187921
methyl 3-[[N-(1-azabicyclo[2.2.2]octan-3-yloxycarbonyl)-4-fluoroanilino]methyl]benzoate
CID 90188136
3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-4-fluoroanilino]methyl]-2-methylbenzoic acid
CID 90188590

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 90203262) is (2S)-1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)c1cccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2F)c1.
What is the InChIKey of (2S)-1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NBAIUQUZNQTCQP-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H30FN3O5/c28-21-7-1-2-8-22(21)31(27(35)36-24-17-29-13-10-19(24)11-14-29)16-18-5-3-6-20(15-18)25(32)30-12-4-9-23(30)26(33)34/h1-3,5-8,15,19,23-24H,4,9-14,16-17H2,(H,33,34)/t23-,24-/m0/s1.
What are the key properties of (2S)-1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 495.55 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90203262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).