ethyl 4-[4-[3-oxo-3-(oxolan-2-ylmethylamino)propyl]piperidin-1-yl]piperidine-1-carboxylate

C21H37N3O4 — CID 45214419

IUPACethyl 4-[4-[3-oxo-3-(oxolan-2-ylmethylamino)propyl]piperidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC(CCC(=O)NCC3CCCO3)CC2)CC1
InChIInChI=1S/C21H37N3O4/c1-2-27-21(26)24-13-9-18(10-14-24)23-11-7-17(8-12-23)5-6-20(25)22-16-19-4-3-15-28-19/h17-19H,2-16H2,1H3,(H,22,25)
InChIKeyRATXZZYBGXLMRL-UHFFFAOYSA-N
MW395.54 g/mol
LogP2.39
Rot. Bonds7

About ethyl 4-[4-[3-oxo-3-(oxolan-2-ylmethylamino)propyl]piperidin-1-yl]piperidine-1-carboxylate

ethyl 4-[4-[3-oxo-3-(oxolan-2-ylmethylamino)propyl]piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 45214419) has the molecular formula C21H37N3O4 and a molecular weight of 395.54 g/mol. Its IUPAC name is ethyl 4-[4-[3-oxo-3-(oxolan-2-ylmethylamino)propyl]piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[3-oxo-3-(oxolan-2-ylmethylamino)propyl]piperidin-1-yl]piperidine-1-carboxylate
PubChem CID45214419
Molecular FormulaC21H37N3O4
Molecular Weight395.54 g/mol
Exact Mass395.28
IUPAC Nameethyl 4-[4-[3-oxo-3-(oxolan-2-ylmethylamino)propyl]piperidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC(CCC(=O)NCC3CCCO3)CC2)CC1
InChIInChI=1S/C21H37N3O4/c1-2-27-21(26)24-13-9-18(10-14-24)23-11-7-17(8-12-23)5-6-20(25)22-16-19-4-3-15-28-19/h17-19H,2-16H2,1H3,(H,22,25)
InChIKeyRATXZZYBGXLMRL-UHFFFAOYSA-N
XLogP2.39
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[4-(oxolan-2-ylmethylcarbamoyl)cyclohexanecarbonyl]piperazine-1-carboxylate
CID 109146929
3-[1-(6-methyl-4-oxopyran-2-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 72862698
3-[1-(6-methyl-4-oxopyran-2-carbonyl)piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 97272642
3-[1-(cyclopentene-1-carbonyl)piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 42214760
ethyl 4-[[2-(oxolan-2-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]piperidine-1-carboxylate
CID 109133496
ethyl 4-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111539222
N-(oxolan-2-ylmethyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetamide
CID 60504183
ethyl 4-[4-(hydroxymethyl)-4-[[(2R)-oxan-2-yl]methyl]piperidin-1-yl]piperidine-1-carboxylate
CID 26315201
3-[1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 25282250
ethyl 4-[6-(oxolan-2-ylmethylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate
CID 109184969
ethyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]butanoate
CID 60687916
3-[1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 25460400

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[3-oxo-3-(oxolan-2-ylmethylamino)propyl]piperidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[3-oxo-3-(oxolan-2-ylmethylamino)propyl]piperidin-1-yl]piperidine-1-carboxylate (CID 45214419) is ethyl 4-[4-[3-oxo-3-(oxolan-2-ylmethylamino)propyl]piperidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[3-oxo-3-(oxolan-2-ylmethylamino)propyl]piperidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[3-oxo-3-(oxolan-2-ylmethylamino)propyl]piperidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCC(CCC(=O)NCC3CCCO3)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[3-oxo-3-(oxolan-2-ylmethylamino)propyl]piperidin-1-yl]piperidine-1-carboxylate?
The InChIKey is RATXZZYBGXLMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O4/c1-2-27-21(26)24-13-9-18(10-14-24)23-11-7-17(8-12-23)5-6-20(25)22-16-19-4-3-15-28-19/h17-19H,2-16H2,1H3,(H,22,25).
What are the key properties of ethyl 4-[4-[3-oxo-3-(oxolan-2-ylmethylamino)propyl]piperidin-1-yl]piperidine-1-carboxylate?
ethyl 4-[4-[3-oxo-3-(oxolan-2-ylmethylamino)propyl]piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 395.54 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[3-oxo-3-(oxolan-2-ylmethylamino)propyl]piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 45214419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).