ethyl 4-[3-[(3R)-3-(cyclopropylcarbamoyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C21H31N3O4 — CID 93069909

IUPACethyl 4-[3-[(3R)-3-(cyclopropylcarbamoyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCC[C@@H](C(=O)NC3CC3)C2)c1C
InChIInChI=1S/C21H31N3O4/c1-4-28-21(27)19-13(2)17(14(3)22-19)9-10-18(25)24-11-5-6-15(12-24)20(26)23-16-7-8-16/h15-16,22H,4-12H2,1-3H3,(H,23,26)/t15-/m1/s1
InChIKeyNEVOKQLKNZLLDM-OAHLLOKOSA-N
MW389.50 g/mol
LogP2.26
Rot. Bonds7

About ethyl 4-[3-[(3R)-3-(cyclopropylcarbamoyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[3-[(3R)-3-(cyclopropylcarbamoyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 93069909) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is ethyl 4-[3-[(3R)-3-(cyclopropylcarbamoyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[(3R)-3-(cyclopropylcarbamoyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID93069909
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Nameethyl 4-[3-[(3R)-3-(cyclopropylcarbamoyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCC[C@@H](C(=O)NC3CC3)C2)c1C
InChIInChI=1S/C21H31N3O4/c1-4-28-21(27)19-13(2)17(14(3)22-19)9-10-18(25)24-11-5-6-15(12-24)20(26)23-16-7-8-16/h15-16,22H,4-12H2,1-3H3,(H,23,26)/t15-/m1/s1
InChIKeyNEVOKQLKNZLLDM-OAHLLOKOSA-N
XLogP2.26
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[3-[(3R)-3-(cyclopropylcarbamoyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(propylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
CID 50805587
ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
CID 50805556
ethyl 4-[3-[(3S)-3-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 94082968
ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
CID 50805590
ethyl 4-[3-[(3S)-3-(2-methoxyethylcarbamoyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93069917
ethyl 4-[3-[3-[2-(diethylamino)ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 50805588
ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
CID 50805559
ethyl 3,5-dimethyl-4-[3-[(3R)-3-[(4-methylphenyl)methylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-1H-pyrrole-2-carboxylate
CID 94082971
ethyl 3,5-dimethyl-4-[3-oxo-3-[(3S)-3-(2-phenylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
CID 94082978
ethyl 3,5-dimethyl-4-[3-oxo-3-[(3R)-3-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
CID 94082953
ethyl 4-[3-[(3R)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93069922
ethyl 4-[3-[(3S)-3-[2-(4-ethoxyphenyl)ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 94083024

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(3R)-3-(cyclopropylcarbamoyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[3-[(3R)-3-(cyclopropylcarbamoyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 93069909) is ethyl 4-[3-[(3R)-3-(cyclopropylcarbamoyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[3-[(3R)-3-(cyclopropylcarbamoyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[3-[(3R)-3-(cyclopropylcarbamoyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCC[C@@H](C(=O)NC3CC3)C2)c1C.
What is the InChIKey of ethyl 4-[3-[(3R)-3-(cyclopropylcarbamoyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is NEVOKQLKNZLLDM-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-4-28-21(27)19-13(2)17(14(3)22-19)9-10-18(25)24-11-5-6-15(12-24)20(26)23-16-7-8-16/h15-16,22H,4-12H2,1-3H3,(H,23,26)/t15-/m1/s1.
What are the key properties of ethyl 4-[3-[(3R)-3-(cyclopropylcarbamoyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[3-[(3R)-3-(cyclopropylcarbamoyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(3R)-3-(cyclopropylcarbamoyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 93069909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).