benzyl (2R,3S,4S,5S)-4-amino-3-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-1-carboxylate

C20H24N2O3 — CID 70304033

IUPACbenzyl (2R,3S,4S,5S)-4-amino-3-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-1-carboxylate
SMILESC[C@@H]1[C@@H](CO)[C@H](N)[C@H](c2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H24N2O3/c1-14-17(12-23)18(21)19(16-10-6-3-7-11-16)22(14)20(24)25-13-15-8-4-2-5-9-15/h2-11,14,17-19,23H,12-13,21H2,1H3/t14-,17-,18+,19+/m1/s1
InChIKeyHWUKHZLHTUOHGJ-OAOYMFHYSA-N
MW340.42 g/mol
LogP2.70
Rot. Bonds4

About benzyl (2R,3S,4S,5S)-4-amino-3-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-1-carboxylate

benzyl (2R,3S,4S,5S)-4-amino-3-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-1-carboxylate (PubChem CID 70304033) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is benzyl (2R,3S,4S,5S)-4-amino-3-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3S,4S,5S)-4-amino-3-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-1-carboxylate
PubChem CID70304033
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Namebenzyl (2R,3S,4S,5S)-4-amino-3-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-1-carboxylate
SMILESC[C@@H]1[C@@H](CO)[C@H](N)[C@H](c2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H24N2O3/c1-14-17(12-23)18(21)19(16-10-6-3-7-11-16)22(14)20(24)25-13-15-8-4-2-5-9-15/h2-11,14,17-19,23H,12-13,21H2,1H3/t14-,17-,18+,19+/m1/s1
InChIKeyHWUKHZLHTUOHGJ-OAOYMFHYSA-N
XLogP2.70
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2R,3R,4S,5S)-4-amino-2-methyl-5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 70302435
1-O-benzyl 3-O-methyl (2R,3R,4S,5S)-4-amino-2-methyl-5-phenylpyrrolidine-1,3-dicarboxylate
CID 15454895
1-O-benzyl 3-O-methyl (2R,3S,4S,5R)-4,5-bis(hydroxymethyl)-2-phenylpyrrolidine-1,3-dicarboxylate
CID 24807598
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
CID 59273085
benzyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate
CID 101130465
benzyl 3-amino-5-(hydroxymethyl)-2-phenylpiperidine-1-carboxylate
CID 54001762
benzyl (2R,6S)-4,4-difluoro-2,6-dimethylpiperidine-1-carboxylate
CID 175946154
1-O-benzyl 2-O-methyl (2S,5R)-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 15382863
benzyl (2R,3S,6R)-3-amino-6-methoxy-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 102343903
benzyl (2S,3R)-3-(hydroxymethyl)-2-phenylpyrrolidine-1-carboxylate
CID 167736790
benzyl (2S,3S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylaziridine-1-carboxylate
CID 102484180

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S,4S,5S)-4-amino-3-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3S,4S,5S)-4-amino-3-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-1-carboxylate (CID 70304033) is benzyl (2R,3S,4S,5S)-4-amino-3-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3S,4S,5S)-4-amino-3-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3S,4S,5S)-4-amino-3-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-1-carboxylate is C[C@@H]1[C@@H](CO)[C@H](N)[C@H](c2ccccc2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,3S,4S,5S)-4-amino-3-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-1-carboxylate?
The InChIKey is HWUKHZLHTUOHGJ-OAOYMFHYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-14-17(12-23)18(21)19(16-10-6-3-7-11-16)22(14)20(24)25-13-15-8-4-2-5-9-15/h2-11,14,17-19,23H,12-13,21H2,1H3/t14-,17-,18+,19+/m1/s1.
What are the key properties of benzyl (2R,3S,4S,5S)-4-amino-3-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-1-carboxylate?
benzyl (2R,3S,4S,5S)-4-amino-3-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-1-carboxylate has a molecular weight of 340.42 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S,4S,5S)-4-amino-3-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 70304033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).