ethyl 1-(1-pyrrolidin-1-ylsulfonylpiperidine-4-carbonyl)piperidine-4-carboxylate

C18H31N3O5S — CID 3245402

IUPACethyl 1-(1-pyrrolidin-1-ylsulfonylpiperidine-4-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)N3CCCC3)CC2)CC1
InChIInChI=1S/C18H31N3O5S/c1-2-26-18(23)16-5-11-19(12-6-16)17(22)15-7-13-21(14-8-15)27(24,25)20-9-3-4-10-20/h15-16H,2-14H2,1H3
InChIKeyFYOISGQLZGAIAF-UHFFFAOYSA-N
MW401.53 g/mol
LogP0.84
Rot. Bonds5

About ethyl 1-(1-pyrrolidin-1-ylsulfonylpiperidine-4-carbonyl)piperidine-4-carboxylate

ethyl 1-(1-pyrrolidin-1-ylsulfonylpiperidine-4-carbonyl)piperidine-4-carboxylate (PubChem CID 3245402) has the molecular formula C18H31N3O5S and a molecular weight of 401.53 g/mol. Its IUPAC name is ethyl 1-(1-pyrrolidin-1-ylsulfonylpiperidine-4-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-pyrrolidin-1-ylsulfonylpiperidine-4-carbonyl)piperidine-4-carboxylate
PubChem CID3245402
Molecular FormulaC18H31N3O5S
Molecular Weight401.53 g/mol
Exact Mass401.20
IUPAC Nameethyl 1-(1-pyrrolidin-1-ylsulfonylpiperidine-4-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)N3CCCC3)CC2)CC1
InChIInChI=1S/C18H31N3O5S/c1-2-26-18(23)16-5-11-19(12-6-16)17(22)15-7-13-21(14-8-15)27(24,25)20-9-3-4-10-20/h15-16H,2-14H2,1H3
InChIKeyFYOISGQLZGAIAF-UHFFFAOYSA-N
XLogP0.84
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-{[1-(pyrrolidin-1-ylsulfonyl)piperidin-4-yl]carbonyl}piperazine-1-carboxylate
CID 3239339
Ethyl 1-{[1-(ethylsulfonyl)piperidin-4-yl]carbonyl}piperidine-4-carboxylate
CID 3238413
Ethyl 1-(1-methylsulfonylpiperidine-4-carbonyl)piperidine-4-carboxylate
CID 900332
Morpholin-4-yl-(1-pyrrolidin-1-ylsulfonylpiperidin-4-yl)methanone
CID 4113978
Ethyl 1-piperidin-1-ylsulfonylpiperidine-4-carboxylate
CID 4126641
(1-Morpholin-4-ylsulfonylpiperidin-4-yl)-pyrrolidin-1-ylmethanone
CID 4575044
Isonipecotic acid, N-(N'-ethoxycarbonylisonipecotinoyl)-, ethyl ester
CID 91734541
Isonipecotic acid, N-(N'-propoxycarbonylisonipecotinoyl)-, propyl ester
CID 91736152
Isonipecotic acid, N-(N'-isobutoxycarbonylisonipecotinoyl)-, isobutyl ester
CID 91737621
Isonipecotic acid, N-(N'-butoxycarbonylisonipecotinoyl)-, butyl ester
CID 91737625
Ethyl 1-(4-morpholin-4-ylbutyryl)4-piperidinecarboxylate
CID 18521561
3-(2-Oxopyrrolidin-1-yl)propyl 1-methylpiperidine-4-carboxylate
CID 57973570

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-pyrrolidin-1-ylsulfonylpiperidine-4-carbonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(1-pyrrolidin-1-ylsulfonylpiperidine-4-carbonyl)piperidine-4-carboxylate (CID 3245402) is ethyl 1-(1-pyrrolidin-1-ylsulfonylpiperidine-4-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(1-pyrrolidin-1-ylsulfonylpiperidine-4-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(1-pyrrolidin-1-ylsulfonylpiperidine-4-carbonyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)N3CCCC3)CC2)CC1.
What is the InChIKey of ethyl 1-(1-pyrrolidin-1-ylsulfonylpiperidine-4-carbonyl)piperidine-4-carboxylate?
The InChIKey is FYOISGQLZGAIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O5S/c1-2-26-18(23)16-5-11-19(12-6-16)17(22)15-7-13-21(14-8-15)27(24,25)20-9-3-4-10-20/h15-16H,2-14H2,1H3.
What are the key properties of ethyl 1-(1-pyrrolidin-1-ylsulfonylpiperidine-4-carbonyl)piperidine-4-carboxylate?
ethyl 1-(1-pyrrolidin-1-ylsulfonylpiperidine-4-carbonyl)piperidine-4-carboxylate has a molecular weight of 401.53 g/mol, XLogP of 0.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-pyrrolidin-1-ylsulfonylpiperidine-4-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 3245402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).