methyl 2,4-dimethyl-5-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate

C21H31N3O5 — CID 94078393

IUPACmethyl 2,4-dimethyl-5-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NC[C@@H]3CCCO3)CC2)c1C
InChIInChI=1S/C21H31N3O5/c1-13-18(21(27)28-3)14(2)23-19(13)20(26)24-8-6-15(7-9-24)11-17(25)22-12-16-5-4-10-29-16/h15-16,23H,4-12H2,1-3H3,(H,22,25)/t16-/m0/s1
InChIKeyCKBFHSUHBHBRQR-INIZCTEOSA-N
MW405.50 g/mol
LogP1.96
Rot. Bonds6

About methyl 2,4-dimethyl-5-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate (PubChem CID 94078393) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
PubChem CID94078393
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Namemethyl 2,4-dimethyl-5-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NC[C@@H]3CCCO3)CC2)c1C
InChIInChI=1S/C21H31N3O5/c1-13-18(21(27)28-3)14(2)23-19(13)20(26)24-8-6-15(7-9-24)11-17(25)22-12-16-5-4-10-29-16/h15-16,23H,4-12H2,1-3H3,(H,22,25)/t16-/m0/s1
InChIKeyCKBFHSUHBHBRQR-INIZCTEOSA-N
XLogP1.96
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2,4-dimethyl-5-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 2,4-dimethyl-5-[4-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 50787554
methyl 5-acetyl-4-methyl-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1H-pyrrole-3-carboxylate
CID 94819837
ethyl 4-[4-[2-(cyclohexylamino)-2-oxoethyl]piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 20934082
methyl 2,4-dimethyl-5-[4-(2-methylpropoxy)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 87042325
ethyl 2,4-dimethyl-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 50787414
2-cyclopentyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 94814349
ethyl 3,5-dimethyl-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate
CID 46330339
2-cyclohexyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1072431
2-[1-(3-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 92880086
methyl 5-[(3R)-3-(2-methoxyethylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 93065617
methyl 2,4-dimethyl-5-[3-(3-methylbutylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 53067425
2-[1-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]acetic acid
CID 25220660

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate (CID 94078393) is methyl 2,4-dimethyl-5-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NC[C@@H]3CCCO3)CC2)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The InChIKey is CKBFHSUHBHBRQR-INIZCTEOSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-13-18(21(27)28-3)14(2)23-19(13)20(26)24-8-6-15(7-9-24)11-17(25)22-12-16-5-4-10-29-16/h15-16,23H,4-12H2,1-3H3,(H,22,25)/t16-/m0/s1.
What are the key properties of methyl 2,4-dimethyl-5-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate has a molecular weight of 405.50 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 94078393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).