ethyl 4-hydroxy-4-(1,4-thiazepan-4-ylmethyl)cyclohexane-1-carboxylate

C15H27NO3S — CID 106498524

IUPACethyl 4-hydroxy-4-(1,4-thiazepan-4-ylmethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CN2CCCSCC2)CC1
InChIInChI=1S/C15H27NO3S/c1-2-19-14(17)13-4-6-15(18,7-5-13)12-16-8-3-10-20-11-9-16/h13,18H,2-12H2,1H3
InChIKeyKVPWRRBJQDHQMU-UHFFFAOYSA-N
MW301.45 g/mol
LogP1.91
Rot. Bonds4

About ethyl 4-hydroxy-4-(1,4-thiazepan-4-ylmethyl)cyclohexane-1-carboxylate

ethyl 4-hydroxy-4-(1,4-thiazepan-4-ylmethyl)cyclohexane-1-carboxylate (PubChem CID 106498524) has the molecular formula C15H27NO3S and a molecular weight of 301.45 g/mol. Its IUPAC name is ethyl 4-hydroxy-4-(1,4-thiazepan-4-ylmethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4-(1,4-thiazepan-4-ylmethyl)cyclohexane-1-carboxylate
PubChem CID106498524
Molecular FormulaC15H27NO3S
Molecular Weight301.45 g/mol
Exact Mass301.17
IUPAC Nameethyl 4-hydroxy-4-(1,4-thiazepan-4-ylmethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CN2CCCSCC2)CC1
InChIInChI=1S/C15H27NO3S/c1-2-19-14(17)13-4-6-15(18,7-5-13)12-16-8-3-10-20-11-9-16/h13,18H,2-12H2,1H3
InChIKeyKVPWRRBJQDHQMU-UHFFFAOYSA-N
XLogP1.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxylate
CID 106498365
4-methyl-1-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-ol
CID 127681814
ethyl 4-[(3-ethylpyrrolidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106498847
ethyl 4-hydroxy-4-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
CID 106498884
ethyl 4-hydroxy-4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
CID 106498832
ethyl 4-hydroxy-4-[(piperidin-1-ylamino)methyl]cyclohexane-1-carboxylate
CID 106499676
ethyl 1-[[1-(bromomethyl)cyclobutyl]methyl]piperidine-4-carboxylate
CID 65009031
ethyl 4-[(cyclopentylamino)methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106498940
ethyl 3-(2-thiomorpholin-4-ylethylamino)cyclohexane-1-carboxylate
CID 104879700
ethyl 1-ethylpiperidine-4-carboxylate
CID 11106043
ethyl 1-[[(2S)-2-methyloxiran-2-yl]methyl]piperidine-4-carboxylate
CID 86604813
ethyl 4-hydroxy-4-(propylsulfanylmethyl)cyclohexane-1-carboxylate
CID 106498025

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-4-(1,4-thiazepan-4-ylmethyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-hydroxy-4-(1,4-thiazepan-4-ylmethyl)cyclohexane-1-carboxylate (CID 106498524) is ethyl 4-hydroxy-4-(1,4-thiazepan-4-ylmethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-4-(1,4-thiazepan-4-ylmethyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-4-(1,4-thiazepan-4-ylmethyl)cyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)(CN2CCCSCC2)CC1.
What is the InChIKey of ethyl 4-hydroxy-4-(1,4-thiazepan-4-ylmethyl)cyclohexane-1-carboxylate?
The InChIKey is KVPWRRBJQDHQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3S/c1-2-19-14(17)13-4-6-15(18,7-5-13)12-16-8-3-10-20-11-9-16/h13,18H,2-12H2,1H3.
What are the key properties of ethyl 4-hydroxy-4-(1,4-thiazepan-4-ylmethyl)cyclohexane-1-carboxylate?
ethyl 4-hydroxy-4-(1,4-thiazepan-4-ylmethyl)cyclohexane-1-carboxylate has a molecular weight of 301.45 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-4-(1,4-thiazepan-4-ylmethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 106498524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).