phenyl (2S,4R)-2-(phenylmethoxymethyl)-4-sulfanylpyrrolidine-1-carboxylate

C19H21NO3S — CID 87831355

IUPACphenyl (2S,4R)-2-(phenylmethoxymethyl)-4-sulfanylpyrrolidine-1-carboxylate
SMILESO=C(Oc1ccccc1)N1C[C@H](S)C[C@H]1COCc1ccccc1
InChIInChI=1S/C19H21NO3S/c21-19(23-17-9-5-2-6-10-17)20-12-18(24)11-16(20)14-22-13-15-7-3-1-4-8-15/h1-10,16,18,24H,11-14H2/t16-,18+/m0/s1
InChIKeyIIWAHWJKEUDEEZ-FUHWJXTLSA-N
MW343.45 g/mol
LogP3.77
Rot. Bonds5

About phenyl (2S,4R)-2-(phenylmethoxymethyl)-4-sulfanylpyrrolidine-1-carboxylate

phenyl (2S,4R)-2-(phenylmethoxymethyl)-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 87831355) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is phenyl (2S,4R)-2-(phenylmethoxymethyl)-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namephenyl (2S,4R)-2-(phenylmethoxymethyl)-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID87831355
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Namephenyl (2S,4R)-2-(phenylmethoxymethyl)-4-sulfanylpyrrolidine-1-carboxylate
SMILESO=C(Oc1ccccc1)N1C[C@H](S)C[C@H]1COCc1ccccc1
InChIInChI=1S/C19H21NO3S/c21-19(23-17-9-5-2-6-10-17)20-12-18(24)11-16(20)14-22-13-15-7-3-1-4-8-15/h1-10,16,18,24H,11-14H2/t16-,18+/m0/s1
InChIKeyIIWAHWJKEUDEEZ-FUHWJXTLSA-N
XLogP3.77
TPSA38.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

phenyl (2S,4R)-2-(phenylmethoxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 69432363
benzyl 2-(aminomethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 150434246
(2S)-4-hydroxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylic acid
CID 155211250
tert-butyl (2S,4R)-4-methyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 130998757
3-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl)methoxymethyl]benzoic acid
CID 87833219
3-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl]methoxymethyl]benzoic acid
CID 87833216
4-[[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]benzoic acid
CID 66596388
benzyl (2S,4R)-2-[[bis[(2,5-difluorophenyl)methyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 87830621
tert-butyl 2-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 22001466
(2R)-1-benzyl-2-(phenylmethoxymethyl)aziridine
CID 54001693
trans-(1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid
CID 86340040
benzyl (2S,4S)-2-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 139834035

Frequently Asked Questions

What is the IUPAC name of phenyl (2S,4R)-2-(phenylmethoxymethyl)-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of phenyl (2S,4R)-2-(phenylmethoxymethyl)-4-sulfanylpyrrolidine-1-carboxylate (CID 87831355) is phenyl (2S,4R)-2-(phenylmethoxymethyl)-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for phenyl (2S,4R)-2-(phenylmethoxymethyl)-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for phenyl (2S,4R)-2-(phenylmethoxymethyl)-4-sulfanylpyrrolidine-1-carboxylate is O=C(Oc1ccccc1)N1C[C@H](S)C[C@H]1COCc1ccccc1.
What is the InChIKey of phenyl (2S,4R)-2-(phenylmethoxymethyl)-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is IIWAHWJKEUDEEZ-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H21NO3S/c21-19(23-17-9-5-2-6-10-17)20-12-18(24)11-16(20)14-22-13-15-7-3-1-4-8-15/h1-10,16,18,24H,11-14H2/t16-,18+/m0/s1.
What are the key properties of phenyl (2S,4R)-2-(phenylmethoxymethyl)-4-sulfanylpyrrolidine-1-carboxylate?
phenyl (2S,4R)-2-(phenylmethoxymethyl)-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 343.45 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2S,4R)-2-(phenylmethoxymethyl)-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 87831355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).