benzyl (2S,4R)-2-[[2-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropyl]methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate

C24H27FN2O5 — CID 154840605

IUPACbenzyl (2S,4R)-2-[[2-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropyl]methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESO=C(NCC1(CO)CC1c1ccc(F)cc1)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C24H27FN2O5/c25-18-8-6-17(7-9-18)20-11-24(20,15-28)14-26-22(30)21-10-19(29)12-27(21)23(31)32-13-16-4-2-1-3-5-16/h1-9,19-21,28-29H,10-15H2,(H,26,30)/t19-,20?,21+,24?/m1/s1
InChIKeyPPOSNJBDPYGMLP-ZBEWYHNWSA-N
MW442.49 g/mol
LogP2.18
Rot. Bonds7

About benzyl (2S,4R)-2-[[2-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropyl]methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate

benzyl (2S,4R)-2-[[2-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropyl]methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 154840605) has the molecular formula C24H27FN2O5 and a molecular weight of 442.49 g/mol. Its IUPAC name is benzyl (2S,4R)-2-[[2-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropyl]methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-2-[[2-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropyl]methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID154840605
Molecular FormulaC24H27FN2O5
Molecular Weight442.49 g/mol
Exact Mass442.19
IUPAC Namebenzyl (2S,4R)-2-[[2-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropyl]methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESO=C(NCC1(CO)CC1c1ccc(F)cc1)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C24H27FN2O5/c25-18-8-6-17(7-9-18)20-11-24(20,15-28)14-26-22(30)21-10-19(29)12-27(21)23(31)32-13-16-4-2-1-3-5-16/h1-9,19-21,28-29H,10-15H2,(H,26,30)/t19-,20?,21+,24?/m1/s1
InChIKeyPPOSNJBDPYGMLP-ZBEWYHNWSA-N
XLogP2.18
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-carboniodidoyl-4-hydroxypyrrolidine-1-carboxylate
CID 129035263
(2S,4S)-2-N-[(4-fluorophenyl)methyl]-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 7443681
benzyl 2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 18520553
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
benzyl 2-(cycloheptylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate
CID 563091
benzyl (2S,4R)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 146096092
(2R,4R)-2-N-benzyl-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 7443674
benzyl (2S,4R)-4-hydroxy-2-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate
CID 124592795
benzyl (2S,4S)-4-hydroxy-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 1279403
benzyl (2S,4S)-2-[(2,3-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 1251151
benzyl (2R,5R)-5-hydroxy-2-(methylcarbamoyl)piperidine-1-carboxylate
CID 118193066
benzyl (2S,4R)-4-hydroxy-2-[(2,4,6-triethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 51032116

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-2-[[2-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropyl]methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4R)-2-[[2-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropyl]methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate (CID 154840605) is benzyl (2S,4R)-2-[[2-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropyl]methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-2-[[2-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropyl]methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4R)-2-[[2-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropyl]methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate is O=C(NCC1(CO)CC1c1ccc(F)cc1)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4R)-2-[[2-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropyl]methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is PPOSNJBDPYGMLP-ZBEWYHNWSA-N. The full InChI is InChI=1S/C24H27FN2O5/c25-18-8-6-17(7-9-18)20-11-24(20,15-28)14-26-22(30)21-10-19(29)12-27(21)23(31)32-13-16-4-2-1-3-5-16/h1-9,19-21,28-29H,10-15H2,(H,26,30)/t19-,20?,21+,24?/m1/s1.
What are the key properties of benzyl (2S,4R)-2-[[2-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropyl]methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
benzyl (2S,4R)-2-[[2-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropyl]methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 442.49 g/mol, XLogP of 2.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-2-[[2-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropyl]methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 154840605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).