ethyl 2-[4-[[(3R)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]carbamoyl]piperazin-1-yl]acetate

C20H29N5O4 — CID 11177145

IUPACethyl 2-[4-[[(3R)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]carbamoyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(C(=O)N[C@@H]2CCN(C(=O)c3ccc(C)nc3)C2)CC1
InChIInChI=1S/C20H29N5O4/c1-3-29-18(26)14-23-8-10-24(11-9-23)20(28)22-17-6-7-25(13-17)19(27)16-5-4-15(2)21-12-16/h4-5,12,17H,3,6-11,13-14H2,1-2H3,(H,22,28)/t17-/m1/s1
InChIKeyJZSRQYLOYIAZNG-QGZVFWFLSA-N
MW403.48 g/mol
LogP0.49
Rot. Bonds5

About ethyl 2-[4-[[(3R)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]carbamoyl]piperazin-1-yl]acetate

ethyl 2-[4-[[(3R)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]carbamoyl]piperazin-1-yl]acetate (PubChem CID 11177145) has the molecular formula C20H29N5O4 and a molecular weight of 403.48 g/mol. Its IUPAC name is ethyl 2-[4-[[(3R)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]carbamoyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[(3R)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]carbamoyl]piperazin-1-yl]acetate
PubChem CID11177145
Molecular FormulaC20H29N5O4
Molecular Weight403.48 g/mol
Exact Mass403.22
IUPAC Nameethyl 2-[4-[[(3R)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]carbamoyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(C(=O)N[C@@H]2CCN(C(=O)c3ccc(C)nc3)C2)CC1
InChIInChI=1S/C20H29N5O4/c1-3-29-18(26)14-23-8-10-24(11-9-23)20(28)22-17-6-7-25(13-17)19(27)16-5-4-15(2)21-12-16/h4-5,12,17H,3,6-11,13-14H2,1-2H3,(H,22,28)/t17-/m1/s1
InChIKeyJZSRQYLOYIAZNG-QGZVFWFLSA-N
XLogP0.49
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-[[(3R)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]carbamoyl]piperazin-1-yl]acetate with MolForge

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Related Compounds

1-N-[(3R)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]piperidine-1,3-dicarboxamide
CID 154456800
[3-(methylamino)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;dihydrochloride
CID 119413830
N-cyclopropyl-2-[4-(6-methylpyridine-3-carbonyl)piperazin-1-yl]acetamide
CID 43045355
ethyl 2-[4-(4-aminobenzoyl)piperazin-1-yl]acetate
CID 166436255
1,1-bis(2-methoxyethyl)-3-[1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea
CID 72979848
1-benzyl-1-ethyl-3-[(3R)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea
CID 11257107
(6-methyl-3-pyridinyl)-(3-methylpyrrolidin-1-yl)methanone
CID 144534976
2-[4-(6-methylpyridine-3-carbonyl)piperazin-1-yl]ethanethioamide
CID 55203104
1-[2-(2H-imidazol-4-yl)ethyl]-3-[(3R)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea
CID 11175263
1-(2-cyanoethyl)-1-cyclopropyl-3-[(3R)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea
CID 11772213
(2R)-4-(6-methylpyridine-3-carbonyl)-1-propan-2-ylpiperazine-2-carboxamide
CID 125008665
[4-(2-aminoethoxy)piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 82701353

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[(3R)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]carbamoyl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[(3R)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]carbamoyl]piperazin-1-yl]acetate (CID 11177145) is ethyl 2-[4-[[(3R)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]carbamoyl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[(3R)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]carbamoyl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[(3R)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]carbamoyl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(C(=O)N[C@@H]2CCN(C(=O)c3ccc(C)nc3)C2)CC1.
What is the InChIKey of ethyl 2-[4-[[(3R)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]carbamoyl]piperazin-1-yl]acetate?
The InChIKey is JZSRQYLOYIAZNG-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H29N5O4/c1-3-29-18(26)14-23-8-10-24(11-9-23)20(28)22-17-6-7-25(13-17)19(27)16-5-4-15(2)21-12-16/h4-5,12,17H,3,6-11,13-14H2,1-2H3,(H,22,28)/t17-/m1/s1.
What are the key properties of ethyl 2-[4-[[(3R)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]carbamoyl]piperazin-1-yl]acetate?
ethyl 2-[4-[[(3R)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]carbamoyl]piperazin-1-yl]acetate has a molecular weight of 403.48 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[(3R)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]carbamoyl]piperazin-1-yl]acetate is sourced from PubChem (CID 11177145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).