benzyl 2-methylsulfanylcarbonylpyrrolidine-1-carboxylate

C14H17NO3S — CID 168654779

IUPACbenzyl 2-methylsulfanylcarbonylpyrrolidine-1-carboxylate
SMILESCSC(=O)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO3S/c1-19-13(16)12-8-5-9-15(12)14(17)18-10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3
InChIKeyPLIMUGTXBLLNKO-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.68
Rot. Bonds3

About benzyl 2-methylsulfanylcarbonylpyrrolidine-1-carboxylate

benzyl 2-methylsulfanylcarbonylpyrrolidine-1-carboxylate (PubChem CID 168654779) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is benzyl 2-methylsulfanylcarbonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-methylsulfanylcarbonylpyrrolidine-1-carboxylate
PubChem CID168654779
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Namebenzyl 2-methylsulfanylcarbonylpyrrolidine-1-carboxylate
SMILESCSC(=O)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO3S/c1-19-13(16)12-8-5-9-15(12)14(17)18-10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3
InChIKeyPLIMUGTXBLLNKO-UHFFFAOYSA-N
XLogP2.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzyloxycarbonyl-L-proline
CID 101987
Benzyl (S)-(-)-2-(1-pyrrolidinylcarbonyl)-1-pyrrolidinecarboxylate
CID 688304
Benzyl 2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 3921011
1-benzyl hydrogen (R)-pyrrolidine-1,2-dicarboxylate
CID 111208
(S)-benzyl 2-(thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 15051769
N-(Carbobenzyloxy)-DL-proline
CID 232388
(S)-1-N-Cbz-prolinamide
CID 6950961
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
(S)-benzyl 5-amino-6-oxo-6-(thiazolidin-3-yl)hexylcarbamate
CID 44560930
1-Pyrrolidinecarboxylic acid, 2-(chlorocarbonyl)-, phenylmethyl ester, (2S)-
CID 11032854
(R)-1-((Benzyloxy)carbonyl)-2-methylpyrrolidine-2-carboxylic acid
CID 66750957
benzyl (2S)-2-(1-oxo-1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 46889312

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methylsulfanylcarbonylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-methylsulfanylcarbonylpyrrolidine-1-carboxylate (CID 168654779) is benzyl 2-methylsulfanylcarbonylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-methylsulfanylcarbonylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-methylsulfanylcarbonylpyrrolidine-1-carboxylate is CSC(=O)C1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methylsulfanylcarbonylpyrrolidine-1-carboxylate?
The InChIKey is PLIMUGTXBLLNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-19-13(16)12-8-5-9-15(12)14(17)18-10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3.
What are the key properties of benzyl 2-methylsulfanylcarbonylpyrrolidine-1-carboxylate?
benzyl 2-methylsulfanylcarbonylpyrrolidine-1-carboxylate has a molecular weight of 279.36 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methylsulfanylcarbonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 168654779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).