ethyl (2S)-1-sulfanyl-3-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate

C19H25NO3S — CID 57168934

IUPACethyl (2S)-1-sulfanyl-3-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C(C(=O)CC2CCc3ccccc3C2)CCN1S
InChIInChI=1S/C19H25NO3S/c1-2-23-19(22)18-16(9-10-20(18)24)17(21)12-13-7-8-14-5-3-4-6-15(14)11-13/h3-6,13,16,18,24H,2,7-12H2,1H3/t13?,16?,18-/m0/s1
InChIKeyKGUCBEFYRBMFNQ-AUCFXJAVSA-N
MW347.48 g/mol
LogP2.85
Rot. Bonds5

About ethyl (2S)-1-sulfanyl-3-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate

ethyl (2S)-1-sulfanyl-3-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate (PubChem CID 57168934) has the molecular formula C19H25NO3S and a molecular weight of 347.48 g/mol. Its IUPAC name is ethyl (2S)-1-sulfanyl-3-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-sulfanyl-3-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate
PubChem CID57168934
Molecular FormulaC19H25NO3S
Molecular Weight347.48 g/mol
Exact Mass347.16
IUPAC Nameethyl (2S)-1-sulfanyl-3-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C(C(=O)CC2CCc3ccccc3C2)CCN1S
InChIInChI=1S/C19H25NO3S/c1-2-23-19(22)18-16(9-10-20(18)24)17(21)12-13-7-8-14-5-3-4-6-15(14)11-13/h3-6,13,16,18,24H,2,7-12H2,1H3/t13?,16?,18-/m0/s1
InChIKeyKGUCBEFYRBMFNQ-AUCFXJAVSA-N
XLogP2.85
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-3-[3-(5-methyl-2,3-dihydro-1H-inden-2-yl)propanoyl]-1-sulfanylpyrrolidine-2-carboxylate
CID 57296362
ethyl (2S)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate
CID 57027545
ethyl 2-(2,3-dihydro-1H-inden-2-yl)acetate
CID 10104359
1-(4-aminopiperidin-1-yl)-2-(1,2,3,4-tetrahydronaphthalen-2-yl)ethanone;hydrochloride
CID 119375839
1-[(2R)-2-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)ethanone
CID 70047944
ethyl (1R,2R)-1-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 10987788
(2R,3R)-2-methyl-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]piperidine-3-carboxylic acid
CID 122115861
ethyl (1aR,7aS)-1a,2,7,7a-tetrahydro-1H-cyclopropa[b]naphthalene-1-carboxylate
CID 10488912
N-(4-aminocyclohexyl)-N-methyl-2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide;hydrochloride
CID 170897051
(2R)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 54196372
(2S)-1-[2-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 15021264
(2S)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 15021263

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-sulfanyl-3-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-sulfanyl-3-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate (CID 57168934) is ethyl (2S)-1-sulfanyl-3-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-sulfanyl-3-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-sulfanyl-3-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1C(C(=O)CC2CCc3ccccc3C2)CCN1S.
What is the InChIKey of ethyl (2S)-1-sulfanyl-3-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate?
The InChIKey is KGUCBEFYRBMFNQ-AUCFXJAVSA-N. The full InChI is InChI=1S/C19H25NO3S/c1-2-23-19(22)18-16(9-10-20(18)24)17(21)12-13-7-8-14-5-3-4-6-15(14)11-13/h3-6,13,16,18,24H,2,7-12H2,1H3/t13?,16?,18-/m0/s1.
What are the key properties of ethyl (2S)-1-sulfanyl-3-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate?
ethyl (2S)-1-sulfanyl-3-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate has a molecular weight of 347.48 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-sulfanyl-3-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 57168934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).