methyl 1-[2-[(3R)-3-ethylsulfanylazepan-1-yl]acetyl]piperidine-4-carboxylate

C17H30N2O3S — CID 95623030

IUPACmethyl 1-[2-[(3R)-3-ethylsulfanylazepan-1-yl]acetyl]piperidine-4-carboxylate
SMILESCCS[C@@H]1CCCCN(CC(=O)N2CCC(C(=O)OC)CC2)C1
InChIInChI=1S/C17H30N2O3S/c1-3-23-15-6-4-5-9-18(12-15)13-16(20)19-10-7-14(8-11-19)17(21)22-2/h14-15H,3-13H2,1-2H3/t15-/m1/s1
InChIKeyOBELCTQVXGQSNA-OAHLLOKOSA-N
MW342.51 g/mol
LogP2.01
Rot. Bonds5

About methyl 1-[2-[(3R)-3-ethylsulfanylazepan-1-yl]acetyl]piperidine-4-carboxylate

methyl 1-[2-[(3R)-3-ethylsulfanylazepan-1-yl]acetyl]piperidine-4-carboxylate (PubChem CID 95623030) has the molecular formula C17H30N2O3S and a molecular weight of 342.51 g/mol. Its IUPAC name is methyl 1-[2-[(3R)-3-ethylsulfanylazepan-1-yl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(3R)-3-ethylsulfanylazepan-1-yl]acetyl]piperidine-4-carboxylate
PubChem CID95623030
Molecular FormulaC17H30N2O3S
Molecular Weight342.51 g/mol
Exact Mass342.20
IUPAC Namemethyl 1-[2-[(3R)-3-ethylsulfanylazepan-1-yl]acetyl]piperidine-4-carboxylate
SMILESCCS[C@@H]1CCCCN(CC(=O)N2CCC(C(=O)OC)CC2)C1
InChIInChI=1S/C17H30N2O3S/c1-3-23-15-6-4-5-9-18(12-15)13-16(20)19-10-7-14(8-11-19)17(21)22-2/h14-15H,3-13H2,1-2H3/t15-/m1/s1
InChIKeyOBELCTQVXGQSNA-OAHLLOKOSA-N
XLogP2.01
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(2-pyrrolidin-1-ylacetyl)piperidine-4-carboxylate
CID 47006242
methyl (3S)-1-[2-(azocan-1-yl)-2-oxoethyl]piperidine-3-carboxylate
CID 79037659
methyl 1-[2-(4-amino-3-methylpiperidin-1-yl)acetyl]piperidine-4-carboxylate
CID 79874187
2-(3-ethylsulfanylazepan-1-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 86938987
methyl 1-propanoylpiperidine-4-carboxylate
CID 4777957
methyl 1-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-3-carboxylate
CID 112730542
methyl 1-[2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]acetyl]piperidine-4-carboxylate
CID 55505875
2-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid
CID 43091410
2-(3-methoxycarbonylpyrrolidin-1-yl)acetic acid
CID 67420841
3-(4-ethylsulfanylpiperidin-1-yl)-3-oxopropanoic acid
CID 83632952
1-(3-ethylsulfanylazepan-1-yl)butan-2-ol
CID 111117965
methyl 1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylate
CID 53421319

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(3R)-3-ethylsulfanylazepan-1-yl]acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[(3R)-3-ethylsulfanylazepan-1-yl]acetyl]piperidine-4-carboxylate (CID 95623030) is methyl 1-[2-[(3R)-3-ethylsulfanylazepan-1-yl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(3R)-3-ethylsulfanylazepan-1-yl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[(3R)-3-ethylsulfanylazepan-1-yl]acetyl]piperidine-4-carboxylate is CCS[C@@H]1CCCCN(CC(=O)N2CCC(C(=O)OC)CC2)C1.
What is the InChIKey of methyl 1-[2-[(3R)-3-ethylsulfanylazepan-1-yl]acetyl]piperidine-4-carboxylate?
The InChIKey is OBELCTQVXGQSNA-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H30N2O3S/c1-3-23-15-6-4-5-9-18(12-15)13-16(20)19-10-7-14(8-11-19)17(21)22-2/h14-15H,3-13H2,1-2H3/t15-/m1/s1.
What are the key properties of methyl 1-[2-[(3R)-3-ethylsulfanylazepan-1-yl]acetyl]piperidine-4-carboxylate?
methyl 1-[2-[(3R)-3-ethylsulfanylazepan-1-yl]acetyl]piperidine-4-carboxylate has a molecular weight of 342.51 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(3R)-3-ethylsulfanylazepan-1-yl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 95623030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).