benzyl (2S,4R)-4-hydroxy-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxylate

C16H19N3O3 — CID 15086212

IUPACbenzyl (2S,4R)-4-hydroxy-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](O)C[C@H]1Cn1ccnc1
InChIInChI=1S/C16H19N3O3/c20-15-8-14(9-18-7-6-17-12-18)19(10-15)16(21)22-11-13-4-2-1-3-5-13/h1-7,12,14-15,20H,8-11H2/t14-,15+/m0/s1
InChIKeyINTGNCOCIORWAP-LSDHHAIUSA-N
MW301.35 g/mol
LogP1.66
Rot. Bonds4

About benzyl (2S,4R)-4-hydroxy-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxylate

benzyl (2S,4R)-4-hydroxy-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxylate (PubChem CID 15086212) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is benzyl (2S,4R)-4-hydroxy-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-4-hydroxy-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxylate
PubChem CID15086212
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Namebenzyl (2S,4R)-4-hydroxy-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](O)C[C@H]1Cn1ccnc1
InChIInChI=1S/C16H19N3O3/c20-15-8-14(9-18-7-6-17-12-18)19(10-15)16(21)22-11-13-4-2-1-3-5-13/h1-7,12,14-15,20H,8-11H2/t14-,15+/m0/s1
InChIKeyINTGNCOCIORWAP-LSDHHAIUSA-N
XLogP1.66
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S,4S)-2-formyl-4-hydroxypyrrolidine-1-carboxylate
CID 54234603
benzyl 2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 18520553
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
benzyl 2-carboniodidoyl-4-hydroxypyrrolidine-1-carboxylate
CID 129035263
4-[[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]benzoic acid
CID 66596388
benzyl (2S,4R)-4-hydroxy-2-[(E)-prop-1-enyl]pyrrolidine-1-carboxylate
CID 167189286
prop-2-enyl 4-hydroxy-2-(2-imidazol-1-ylethyl)pyrrolidine-1-carboxylate
CID 19971456
benzyl (2S)-2-[(E)-3-imidazol-1-ylprop-1-enyl]pyrrolidine-1-carboxylate
CID 22301802
benzyl (2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride
CID 45072633
benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
CID 176637455
benzyl 2-amino-5-imidazol-1-ylpentanoate
CID 57035168
benzyl (2S,4R,5S)-5-amino-4-hydroxy-2-(hydroxymethyl)piperidine-1-carboxylate
CID 10516863

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-4-hydroxy-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4R)-4-hydroxy-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxylate (CID 15086212) is benzyl (2S,4R)-4-hydroxy-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-4-hydroxy-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4R)-4-hydroxy-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1C[C@H](O)C[C@H]1Cn1ccnc1.
What is the InChIKey of benzyl (2S,4R)-4-hydroxy-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is INTGNCOCIORWAP-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H19N3O3/c20-15-8-14(9-18-7-6-17-12-18)19(10-15)16(21)22-11-13-4-2-1-3-5-13/h1-7,12,14-15,20H,8-11H2/t14-,15+/m0/s1.
What are the key properties of benzyl (2S,4R)-4-hydroxy-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxylate?
benzyl (2S,4R)-4-hydroxy-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 301.35 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-4-hydroxy-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 15086212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).