benzyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate

C20H23NO4 — CID 139708118

IUPACbenzyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(OCc2ccccc2)CC1CO
InChIInChI=1S/C20H23NO4/c22-13-18-11-19(24-14-16-7-3-1-4-8-16)12-21(18)20(23)25-15-17-9-5-2-6-10-17/h1-10,18-19,22H,11-15H2
InChIKeyRCABHPWZFNFVEW-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.98
Rot. Bonds6

About benzyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate

benzyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate (PubChem CID 139708118) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is benzyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
PubChem CID139708118
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Namebenzyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(OCc2ccccc2)CC1CO
InChIInChI=1S/C20H23NO4/c22-13-18-11-19(24-14-16-7-3-1-4-8-16)12-21(18)20(23)25-15-17-9-5-2-6-10-17/h1-10,18-19,22H,11-15H2
InChIKeyRCABHPWZFNFVEW-UHFFFAOYSA-N
XLogP2.98
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R,3S,4R)-4-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 44456700
Z-D-Prolinol
CID 5314177
tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-3-phenylpyrrolidine-1-carboxylate
CID 44456703
1-(Phenylmethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate
CID 391517
(S)-(+)-1-Cbz-3-pyrrolidinol
CID 13438604
Benzyl 3-hydroxypyrrolidine-1-carboxylate
CID 560953
tert-butyl (2S,3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 44456650
tert-butyl (2S,3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-4-phenylpyrrolidine-1-carboxylate
CID 44456651
tert-butyl (2S,3S,4R)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 44456748
tert-butyl (2S,3S,4R)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-4-phenylpyrrolidine-1-carboxylate
CID 44456866
(R)-(-)-1-CBZ-3-pyrrolidinol
CID 11183628
benzyl N-[(benzyloxy)carbonyl]glycylalanyl-4-hydroxyprolinate
CID 3238744

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate (CID 139708118) is benzyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CC(OCc2ccccc2)CC1CO.
What is the InChIKey of benzyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate?
The InChIKey is RCABHPWZFNFVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c22-13-18-11-19(24-14-16-7-3-1-4-8-16)12-21(18)20(23)25-15-17-9-5-2-6-10-17/h1-10,18-19,22H,11-15H2.
What are the key properties of benzyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate?
benzyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 139708118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).