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

C26H25Cl2FN2O3 — CID 129453633

IUPACbenzyl (3R,4R)-3-[(4-chloro-2-fluorophenyl)methyl-[(4-chlorophenyl)methyl]amino]-4-hydroxypyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccc(Cl)cc2)Cc2ccc(Cl)cc2F)C1
InChIInChI=1S/C26H25Cl2FN2O3/c27-21-9-6-18(7-10-21)13-30(14-20-8-11-22(28)12-23(20)29)24-15-31(16-25(24)32)26(33)34-17-19-4-2-1-3-5-19/h1-12,24-25,32H,13-17H2/t24-,25-/m1/s1
InChIKeyBGLASEWLBRRXKC-JWQCQUIFSA-N
MW503.40 g/mol
LogP5.52
Rot. Bonds7

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

benzyl (3R,4R)-3-[(4-chloro-2-fluorophenyl)methyl-[(4-chlorophenyl)methyl]amino]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 129453633) has the molecular formula C26H25Cl2FN2O3 and a molecular weight of 503.40 g/mol. Its IUPAC name is benzyl (3R,4R)-3-[(4-chloro-2-fluorophenyl)methyl-[(4-chlorophenyl)methyl]amino]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4R)-3-[(4-chloro-2-fluorophenyl)methyl-[(4-chlorophenyl)methyl]amino]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID129453633
Molecular FormulaC26H25Cl2FN2O3
Molecular Weight503.40 g/mol
Exact Mass502.12
IUPAC Namebenzyl (3R,4R)-3-[(4-chloro-2-fluorophenyl)methyl-[(4-chlorophenyl)methyl]amino]-4-hydroxypyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccc(Cl)cc2)Cc2ccc(Cl)cc2F)C1
InChIInChI=1S/C26H25Cl2FN2O3/c27-21-9-6-18(7-10-21)13-30(14-20-8-11-22(28)12-23(20)29)24-15-31(16-25(24)32)26(33)34-17-19-4-2-1-3-5-19/h1-12,24-25,32H,13-17H2/t24-,25-/m1/s1
InChIKeyBGLASEWLBRRXKC-JWQCQUIFSA-N
XLogP5.52
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.40
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (3R,4R)-3-[(2-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-4-hydroxypyrrolidine-1-carboxylate
CID 129453451
benzyl (3R,4R)-3-[(4-chlorophenyl)methyl-(1H-indol-4-ylmethyl)amino]-4-hydroxypyrrolidine-1-carboxylate
CID 110076112
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 3-[(4-chloro-2-fluorophenyl)-methylcarbamoyl]pyrrolidine-1-carboxylate
CID 146100634
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
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 (3S,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate
CID 71262078
benzyl 3-[[[1-(2,4-dichlorophenyl)-2,2,2-trifluoroethylidene]amino]methyl]azetidine-1-carboxylate
CID 146380615

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4R)-3-[(4-chloro-2-fluorophenyl)methyl-[(4-chlorophenyl)methyl]amino]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3R,4R)-3-[(4-chloro-2-fluorophenyl)methyl-[(4-chlorophenyl)methyl]amino]-4-hydroxypyrrolidine-1-carboxylate (CID 129453633) is benzyl (3R,4R)-3-[(4-chloro-2-fluorophenyl)methyl-[(4-chlorophenyl)methyl]amino]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3R,4R)-3-[(4-chloro-2-fluorophenyl)methyl-[(4-chlorophenyl)methyl]amino]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3R,4R)-3-[(4-chloro-2-fluorophenyl)methyl-[(4-chlorophenyl)methyl]amino]-4-hydroxypyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccc(Cl)cc2)Cc2ccc(Cl)cc2F)C1.
What is the InChIKey of benzyl (3R,4R)-3-[(4-chloro-2-fluorophenyl)methyl-[(4-chlorophenyl)methyl]amino]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is BGLASEWLBRRXKC-JWQCQUIFSA-N. The full InChI is InChI=1S/C26H25Cl2FN2O3/c27-21-9-6-18(7-10-21)13-30(14-20-8-11-22(28)12-23(20)29)24-15-31(16-25(24)32)26(33)34-17-19-4-2-1-3-5-19/h1-12,24-25,32H,13-17H2/t24-,25-/m1/s1.
What are the key properties of benzyl (3R,4R)-3-[(4-chloro-2-fluorophenyl)methyl-[(4-chlorophenyl)methyl]amino]-4-hydroxypyrrolidine-1-carboxylate?
benzyl (3R,4R)-3-[(4-chloro-2-fluorophenyl)methyl-[(4-chlorophenyl)methyl]amino]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 503.40 g/mol, XLogP of 5.52, 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-[(4-chloro-2-fluorophenyl)methyl-[(4-chlorophenyl)methyl]amino]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 129453633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).