ethyl 1-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

C22H32N2O5S — CID 25450718

IUPACethyl 1-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)N[C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C22H32N2O5S/c1-2-29-20(25)22(11-6-9-18-7-4-3-5-8-18)12-14-24(15-13-22)21(26)23-19-10-16-30(27,28)17-19/h3-5,7-8,19H,2,6,9-17H2,1H3,(H,23,26)/t19-/m1/s1
InChIKeyJZANNGZNMYBRNR-LJQANCHMSA-N
MW436.57 g/mol
LogP2.55
Rot. Bonds7

About ethyl 1-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

ethyl 1-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate (PubChem CID 25450718) has the molecular formula C22H32N2O5S and a molecular weight of 436.57 g/mol. Its IUPAC name is ethyl 1-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
PubChem CID25450718
Molecular FormulaC22H32N2O5S
Molecular Weight436.57 g/mol
Exact Mass436.20
IUPAC Nameethyl 1-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)N[C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C22H32N2O5S/c1-2-29-20(25)22(11-6-9-18-7-4-3-5-8-18)12-14-24(15-13-22)21(26)23-19-10-16-30(27,28)17-19/h3-5,7-8,19H,2,6,9-17H2,1H3,(H,23,26)/t19-/m1/s1
InChIKeyJZANNGZNMYBRNR-LJQANCHMSA-N
XLogP2.55
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate with MolForge

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-4-(3-phenylpropyl)piperazine-1-carboxamide
CID 113109683
ethyl 1-(cyclohex-3-ene-1-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
CID 45238431
ethyl 4-(3-phenylpropyl)-1-[(3R)-thiolan-3-yl]piperidine-4-carboxylate
CID 25386680
ethyl 1-[2-[(2R)-1,4-dimethylpiperazin-2-yl]acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
CID 30704717
ethyl 4-(3-phenylpropyl)-1-[(3S)-1-propan-2-ylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 25487830
ethyl 1-(5-methoxyfuran-2-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
CID 42527197
ethyl 1-cyclobutyl-4-(2-phenylethyl)piperidine-4-carboxylate
CID 26333828
N-[(3S)-1,1-dioxothiolan-3-yl]-4-phenylpiperazine-1-carboxamide
CID 94017270
N-[(3S)-1,1-dioxothiolan-3-yl]-3-oxospiro[1,4-dihydroquinoxaline-2,4'-piperidine]-1'-carboxamide
CID 126429754
ethyl 1-[3-(4-phenylphenyl)propyl]cyclobutane-1-carboxylate
CID 159021181
ethyl 1-(oxolane-3-carbonyl)-4-(2-phenylethyl)piperidine-4-carboxylate
CID 45190006
ethyl (3R)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 95220722

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate (CID 25450718) is ethyl 1-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate is CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)N[C@@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of ethyl 1-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate?
The InChIKey is JZANNGZNMYBRNR-LJQANCHMSA-N. The full InChI is InChI=1S/C22H32N2O5S/c1-2-29-20(25)22(11-6-9-18-7-4-3-5-8-18)12-14-24(15-13-22)21(26)23-19-10-16-30(27,28)17-19/h3-5,7-8,19H,2,6,9-17H2,1H3,(H,23,26)/t19-/m1/s1.
What are the key properties of ethyl 1-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate?
ethyl 1-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate has a molecular weight of 436.57 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate is sourced from PubChem (CID 25450718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).