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

C19H25NO3 — CID 57027545

IUPACethyl (2S)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1C(=O)CC1CCc2ccccc2C1
InChIInChI=1S/C19H25NO3/c1-2-23-19(22)17-8-5-11-20(17)18(21)13-14-9-10-15-6-3-4-7-16(15)12-14/h3-4,6-7,14,17H,2,5,8-13H2,1H3/t14?,17-/m0/s1
InChIKeyZCSGSDYLCADKGA-JRZJBTRGSA-N
MW315.41 g/mol
LogP2.74
Rot. Bonds4

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

ethyl (2S)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate (PubChem CID 57027545) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is ethyl (2S)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate
PubChem CID57027545
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Nameethyl (2S)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1C(=O)CC1CCc2ccccc2C1
InChIInChI=1S/C19H25NO3/c1-2-23-19(22)17-8-5-11-20(17)18(21)13-14-9-10-15-6-3-4-7-16(15)12-14/h3-4,6-7,14,17H,2,5,8-13H2,1H3/t14?,17-/m0/s1
InChIKeyZCSGSDYLCADKGA-JRZJBTRGSA-N
XLogP2.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 15021263
(2S)-1-[2-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 15021264
(2R)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 54196372
ethyl 1-(2-cyclopentylacetyl)pyrrolidine-2-carboxylate
CID 55005769
ethyl 1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)pyrrolidine-2-carboxylate
CID 66396737
(2R,3R)-2-methyl-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]piperidine-3-carboxylic acid
CID 122115861
methyl (2S)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate
CID 15124130
2-(2,3-dihydro-1H-inden-2-yl)-1-[(2R)-2-(ethoxymethyl)pyrrolidin-1-yl]ethanone
CID 124758014
ethyl 1-propanoylpyrrolidine-2-carboxylate
CID 11845503
ethyl 1-[2-(1H-inden-2-yl)acetyl]piperidine-2-carboxylate
CID 19826983
ethyl (2S)-1-sulfanyl-3-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate
CID 57168934
2-(3,4-dimethoxyphenyl)ethyl (2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxylate
CID 44764652

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate (CID 57027545) is ethyl (2S)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CCCN1C(=O)CC1CCc2ccccc2C1.
What is the InChIKey of ethyl (2S)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate?
The InChIKey is ZCSGSDYLCADKGA-JRZJBTRGSA-N. The full InChI is InChI=1S/C19H25NO3/c1-2-23-19(22)17-8-5-11-20(17)18(21)13-14-9-10-15-6-3-4-7-16(15)12-14/h3-4,6-7,14,17H,2,5,8-13H2,1H3/t14?,17-/m0/s1.
What are the key properties of ethyl (2S)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate?
ethyl (2S)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate has a molecular weight of 315.41 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 57027545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).