ethyl 5-[4-[(2S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C25H37N3O6 — CID 92871405

IUPACethyl 5-[4-[(2S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N2CCC([C@H](C)C(=O)N3CCC4(CC3)OCCO4)CC2)c1C
InChIInChI=1S/C25H37N3O6/c1-5-32-24(31)20-17(3)21(26-18(20)4)23(30)27-10-6-19(7-11-27)16(2)22(29)28-12-8-25(9-13-28)33-14-15-34-25/h16,19,26H,5-15H2,1-4H3/t16-/m0/s1
InChIKeyPCQVOTCMRAIFLE-INIZCTEOSA-N
MW475.59 g/mol
LogP2.66
Rot. Bonds5

About ethyl 5-[4-[(2S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[4-[(2S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 92871405) has the molecular formula C25H37N3O6 and a molecular weight of 475.59 g/mol. Its IUPAC name is ethyl 5-[4-[(2S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[(2S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID92871405
Molecular FormulaC25H37N3O6
Molecular Weight475.59 g/mol
Exact Mass475.27
IUPAC Nameethyl 5-[4-[(2S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N2CCC([C@H](C)C(=O)N3CCC4(CC3)OCCO4)CC2)c1C
InChIInChI=1S/C25H37N3O6/c1-5-32-24(31)20-17(3)21(26-18(20)4)23(30)27-10-6-19(7-11-27)16(2)22(29)28-12-8-25(9-13-28)33-14-15-34-25/h16,19,26H,5-15H2,1-4H3/t16-/m0/s1
InChIKeyPCQVOTCMRAIFLE-INIZCTEOSA-N
XLogP2.66
TPSA101.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[4-[(2S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2,4-dimethyl-5-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 46330357
ethyl 5-[4-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92871378
ethyl 5-[4-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92871411
ethyl 2,4-dimethyl-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 50787414
ethyl 5-[4-[(2S)-1-[2-(azepan-1-yl)ethylamino]-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92871417
ethyl 2,4-dimethyl-5-[4-[1-[(5-methylfuran-2-yl)methylamino]-1-oxopropan-2-yl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 46330365
ethyl 5-[4-[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46330363
methyl 5-[(3S)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 93057999
ethyl 5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 50787451
ethyl 2,4-dimethyl-5-(2-methylmorpholine-4-carbonyl)-1H-pyrrole-3-carboxylate
CID 51293161
ethyl 2,4-dimethyl-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 50787533
2-O-ethyl 4-O-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 9453556

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[(2S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[4-[(2S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 92871405) is ethyl 5-[4-[(2S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-[(2S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-[(2S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC([C@H](C)C(=O)N3CCC4(CC3)OCCO4)CC2)c1C.
What is the InChIKey of ethyl 5-[4-[(2S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is PCQVOTCMRAIFLE-INIZCTEOSA-N. The full InChI is InChI=1S/C25H37N3O6/c1-5-32-24(31)20-17(3)21(26-18(20)4)23(30)27-10-6-19(7-11-27)16(2)22(29)28-12-8-25(9-13-28)33-14-15-34-25/h16,19,26H,5-15H2,1-4H3/t16-/m0/s1.
What are the key properties of ethyl 5-[4-[(2S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[4-[(2S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 475.59 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[(2S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 92871405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).