(3R)-1-(1-tert-butylpyrrole-3-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid

C18H28N2O4 — CID 97137291

IUPAC(3R)-1-(1-tert-butylpyrrole-3-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
SMILESCOCC[C@]1(C(=O)O)CCCN(C(=O)c2ccn(C(C)(C)C)c2)C1
InChIInChI=1S/C18H28N2O4/c1-17(2,3)20-10-6-14(12-20)15(21)19-9-5-7-18(13-19,16(22)23)8-11-24-4/h6,10,12H,5,7-9,11,13H2,1-4H3,(H,22,23)/t18-/m1/s1
InChIKeyDVNAVYDEQDRIKI-GOSISDBHSA-N
MW336.43 g/mol
LogP2.59
Rot. Bonds5

About (3R)-1-(1-tert-butylpyrrole-3-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid

(3R)-1-(1-tert-butylpyrrole-3-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid (PubChem CID 97137291) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is (3R)-1-(1-tert-butylpyrrole-3-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(1-tert-butylpyrrole-3-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
PubChem CID97137291
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name(3R)-1-(1-tert-butylpyrrole-3-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
SMILESCOCC[C@]1(C(=O)O)CCCN(C(=O)c2ccn(C(C)(C)C)c2)C1
InChIInChI=1S/C18H28N2O4/c1-17(2,3)20-10-6-14(12-20)15(21)19-9-5-7-18(13-19,16(22)23)8-11-24-4/h6,10,12H,5,7-9,11,13H2,1-4H3,(H,22,23)/t18-/m1/s1
InChIKeyDVNAVYDEQDRIKI-GOSISDBHSA-N
XLogP2.59
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6R)-8-(1-tert-butylpyrrole-3-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97124195
1-(2-cyanobenzoyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 72895498
3-(2-methoxyethyl)-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 72865109
(3S)-3-(3-methoxypropyl)-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidine-3-carboxylic acid
CID 97137422
(3S)-1-(2-amino-4-methylpyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97117341
1-(furan-3-carbonyl)-3-propylpiperidine-3-carboxylic acid
CID 63134146
1-[2-(3,4-difluorophenyl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 72894002
3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
CID 72881029
(3S)-1-(2,5-dimethylfuran-3-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 97120972
(5S)-7-(1-tert-butylpyrrole-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 95716743
1-[1-(methoxymethyl)cyclobutanecarbonyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 72855120
3-ethyl-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylic acid
CID 63134440

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(1-tert-butylpyrrole-3-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(1-tert-butylpyrrole-3-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid (CID 97137291) is (3R)-1-(1-tert-butylpyrrole-3-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(1-tert-butylpyrrole-3-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(1-tert-butylpyrrole-3-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid is COCC[C@]1(C(=O)O)CCCN(C(=O)c2ccn(C(C)(C)C)c2)C1.
What is the InChIKey of (3R)-1-(1-tert-butylpyrrole-3-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
The InChIKey is DVNAVYDEQDRIKI-GOSISDBHSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-17(2,3)20-10-6-14(12-20)15(21)19-9-5-7-18(13-19,16(22)23)8-11-24-4/h6,10,12H,5,7-9,11,13H2,1-4H3,(H,22,23)/t18-/m1/s1.
What are the key properties of (3R)-1-(1-tert-butylpyrrole-3-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
(3R)-1-(1-tert-butylpyrrole-3-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid has a molecular weight of 336.43 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(1-tert-butylpyrrole-3-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 97137291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).