methyl (2S)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate

C19H25NO4 — CID 15124130

IUPACmethyl (2S)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)CC1CCc2cc(OC)ccc2C1
InChIInChI=1S/C19H25NO4/c1-23-16-8-7-14-10-13(5-6-15(14)12-16)11-18(21)20-9-3-4-17(20)19(22)24-2/h7-8,12-13,17H,3-6,9-11H2,1-2H3/t13?,17-/m0/s1
InChIKeyICWBSKFIXOTGFD-RUINGEJQSA-N
MW331.41 g/mol
LogP2.35
Rot. Bonds4

About methyl (2S)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate (PubChem CID 15124130) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is methyl (2S)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate
PubChem CID15124130
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Namemethyl (2S)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)CC1CCc2cc(OC)ccc2C1
InChIInChI=1S/C19H25NO4/c1-23-16-8-7-14-10-13(5-6-15(14)12-16)11-18(21)20-9-3-4-17(20)19(22)24-2/h7-8,12-13,17H,3-6,9-11H2,1-2H3/t13?,17-/m0/s1
InChIKeyICWBSKFIXOTGFD-RUINGEJQSA-N
XLogP2.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2R)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 57276992
ethyl (2S)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate
CID 57027545
2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetamide
CID 131876575
methyl (2R)-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 22882753
(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
methyl (2R)-1-[2-(3-methoxyphenyl)acetyl]piperidine-2-carboxylate
CID 79835955
4-[[benzyl-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]amino]methyl]benzoic acid
CID 131678563
1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)ethanone;oxalic acid
CID 18332998
2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone
CID 18645781
methyl (2R)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate
CID 57286903

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate (CID 15124130) is methyl (2S)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)CC1CCc2cc(OC)ccc2C1.
What is the InChIKey of methyl (2S)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate?
The InChIKey is ICWBSKFIXOTGFD-RUINGEJQSA-N. The full InChI is InChI=1S/C19H25NO4/c1-23-16-8-7-14-10-13(5-6-15(14)12-16)11-18(21)20-9-3-4-17(20)19(22)24-2/h7-8,12-13,17H,3-6,9-11H2,1-2H3/t13?,17-/m0/s1.
What are the key properties of methyl (2S)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate has a molecular weight of 331.41 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 15124130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).