benzyl (3R,4R)-3-[(2-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-4-hydroxypyrrolidine-1-carboxylate

C26H26ClFN2O3 — CID 129453451

IUPACbenzyl (3R,4R)-3-[(2-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-4-hydroxypyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccc(F)cc2)Cc2ccccc2Cl)C1
InChIInChI=1S/C26H26ClFN2O3/c27-23-9-5-4-8-21(23)15-29(14-19-10-12-22(28)13-11-19)24-16-30(17-25(24)31)26(32)33-18-20-6-2-1-3-7-20/h1-13,24-25,31H,14-18H2/t24-,25-/m1/s1
InChIKeyAQCBGFQYKXWEDB-JWQCQUIFSA-N
MW468.96 g/mol
LogP4.86
Rot. Bonds7

About benzyl (3R,4R)-3-[(2-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-4-hydroxypyrrolidine-1-carboxylate

benzyl (3R,4R)-3-[(2-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 129453451) has the molecular formula C26H26ClFN2O3 and a molecular weight of 468.96 g/mol. Its IUPAC name is benzyl (3R,4R)-3-[(2-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4R)-3-[(2-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID129453451
Molecular FormulaC26H26ClFN2O3
Molecular Weight468.96 g/mol
Exact Mass468.16
IUPAC Namebenzyl (3R,4R)-3-[(2-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-4-hydroxypyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccc(F)cc2)Cc2ccccc2Cl)C1
InChIInChI=1S/C26H26ClFN2O3/c27-23-9-5-4-8-21(23)15-29(14-19-10-12-22(28)13-11-19)24-16-30(17-25(24)31)26(32)33-18-20-6-2-1-3-7-20/h1-13,24-25,31H,14-18H2/t24-,25-/m1/s1
InChIKeyAQCBGFQYKXWEDB-JWQCQUIFSA-N
XLogP4.86
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (3R,4R)-3-[(2-chlorophenyl)methyl-[(3-fluorophenyl)methyl]amino]-4-hydroxypyrrolidine-1-carboxylate
CID 129455499
benzyl (3R,4R)-3-[(2-chlorophenyl)methyl-[(2,6-difluorophenyl)methyl]amino]-4-hydroxypyrrolidine-1-carboxylate
CID 129458731
benzyl (3R,4R)-3-[(4-chloro-2-fluorophenyl)methyl-[(4-chlorophenyl)methyl]amino]-4-hydroxypyrrolidine-1-carboxylate
CID 129453633
benzyl (3R,4R)-3-[(4-chlorophenyl)methyl-(1H-indol-4-ylmethyl)amino]-4-hydroxypyrrolidine-1-carboxylate
CID 110076112
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
(2R)-1-[(4-fluorophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440397
benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 91666693
(3R,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 25418029
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
benzyl (1R,5S,6S)-5-hydroxy-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 87886908
benzyl 3-[iodo(phenyl)carbamoyl]azetidine-1-carboxylate
CID 87407693
benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 130472055

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4R)-3-[(2-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3R,4R)-3-[(2-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-4-hydroxypyrrolidine-1-carboxylate (CID 129453451) is benzyl (3R,4R)-3-[(2-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3R,4R)-3-[(2-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3R,4R)-3-[(2-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-4-hydroxypyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccc(F)cc2)Cc2ccccc2Cl)C1.
What is the InChIKey of benzyl (3R,4R)-3-[(2-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is AQCBGFQYKXWEDB-JWQCQUIFSA-N. The full InChI is InChI=1S/C26H26ClFN2O3/c27-23-9-5-4-8-21(23)15-29(14-19-10-12-22(28)13-11-19)24-16-30(17-25(24)31)26(32)33-18-20-6-2-1-3-7-20/h1-13,24-25,31H,14-18H2/t24-,25-/m1/s1.
What are the key properties of benzyl (3R,4R)-3-[(2-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-4-hydroxypyrrolidine-1-carboxylate?
benzyl (3R,4R)-3-[(2-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 468.96 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4R)-3-[(2-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 129453451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).