(4-aminophenyl)methyl 2-methyl-4-sulfanylpyrrolidine-1-carboxylate

C13H18N2O2S — CID 123251633

IUPAC(4-aminophenyl)methyl 2-methyl-4-sulfanylpyrrolidine-1-carboxylate
SMILESCC1CC(S)CN1C(=O)OCc1ccc(N)cc1
InChIInChI=1S/C13H18N2O2S/c1-9-6-12(18)7-15(9)13(16)17-8-10-2-4-11(14)5-3-10/h2-5,9,12,18H,6-8,14H2,1H3
InChIKeyRWHJYTIEHCESDU-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.30
Rot. Bonds2

About (4-aminophenyl)methyl 2-methyl-4-sulfanylpyrrolidine-1-carboxylate

(4-aminophenyl)methyl 2-methyl-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 123251633) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is (4-aminophenyl)methyl 2-methyl-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-aminophenyl)methyl 2-methyl-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID123251633
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name(4-aminophenyl)methyl 2-methyl-4-sulfanylpyrrolidine-1-carboxylate
SMILESCC1CC(S)CN1C(=O)OCc1ccc(N)cc1
InChIInChI=1S/C13H18N2O2S/c1-9-6-12(18)7-15(9)13(16)17-8-10-2-4-11(14)5-3-10/h2-5,9,12,18H,6-8,14H2,1H3
InChIKeyRWHJYTIEHCESDU-UHFFFAOYSA-N
XLogP2.30
TPSA55.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (2R,5S)-2,5-dimethyl-4-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 86751994
(2S,4R,5R)-2,5-dimethyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 178194460
(4-methoxyphenyl)methyl (2S,4S)-2-[(methoxycarbonylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 10713118
benzyl 2-(aminomethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 150434246
(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 87883694
(4-nitrophenyl)methyl (2S,4S)-2-carbamoyl-4-sulfanylpyrrolidine-1-carboxylate
CID 13324681
(4-nitrophenyl)methyl (4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 24744264
2-[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]benzoic acid
CID 125457206
(4-nitrophenyl)methyl (2R,4S)-2-[(E)-3-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 151205906
(4-nitrophenyl)methyl 2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate
CID 19990919
(4-nitrophenyl)methyl (2S,4S)-2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate
CID 18647676
benzyl (2R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 86724500

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)methyl 2-methyl-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of (4-aminophenyl)methyl 2-methyl-4-sulfanylpyrrolidine-1-carboxylate (CID 123251633) is (4-aminophenyl)methyl 2-methyl-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for (4-aminophenyl)methyl 2-methyl-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for (4-aminophenyl)methyl 2-methyl-4-sulfanylpyrrolidine-1-carboxylate is CC1CC(S)CN1C(=O)OCc1ccc(N)cc1.
What is the InChIKey of (4-aminophenyl)methyl 2-methyl-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is RWHJYTIEHCESDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-9-6-12(18)7-15(9)13(16)17-8-10-2-4-11(14)5-3-10/h2-5,9,12,18H,6-8,14H2,1H3.
What are the key properties of (4-aminophenyl)methyl 2-methyl-4-sulfanylpyrrolidine-1-carboxylate?
(4-aminophenyl)methyl 2-methyl-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 266.37 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)methyl 2-methyl-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 123251633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).