ethyl 4-hydroxy-4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate

C16H29NO4 — CID 106498832

IUPACethyl 4-hydroxy-4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CN2CCC(C(C)O)C2)CC1
InChIInChI=1S/C16H29NO4/c1-3-21-15(19)13-4-7-16(20,8-5-13)11-17-9-6-14(10-17)12(2)18/h12-14,18,20H,3-11H2,1-2H3
InChIKeyJFGZORMQOLLXMV-UHFFFAOYSA-N
MW299.41 g/mol
LogP1.17
Rot. Bonds5

About ethyl 4-hydroxy-4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate

ethyl 4-hydroxy-4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate (PubChem CID 106498832) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is ethyl 4-hydroxy-4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
PubChem CID106498832
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Nameethyl 4-hydroxy-4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CN2CCC(C(C)O)C2)CC1
InChIInChI=1S/C16H29NO4/c1-3-21-15(19)13-4-7-16(20,8-5-13)11-17-9-6-14(10-17)12(2)18/h12-14,18,20H,3-11H2,1-2H3
InChIKeyJFGZORMQOLLXMV-UHFFFAOYSA-N
XLogP1.17
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxylate
CID 106498365
ethyl 4-hydroxy-4-(1,4-thiazepan-4-ylmethyl)cyclohexane-1-carboxylate
CID 106498524
1-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]cyclopentan-1-ol
CID 103976483
ethyl 4-hydroxy-4-[(3-methylbutan-2-ylamino)methyl]cyclohexane-1-carboxylate
CID 106498918
ethyl 4-(4-aminobutan-2-ylsulfanylmethyl)-4-hydroxycyclohexane-1-carboxylate
CID 106498184
ethyl 1-ethylpiperidine-4-carboxylate
CID 11106043
ethyl 4-hydroxy-4-[(piperidin-1-ylamino)methyl]cyclohexane-1-carboxylate
CID 106499676
ethyl 4-hydroxy-4-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]cyclohexane-1-carboxylate
CID 106499144
1-[2-(4-ethoxycarbonylpiperidin-1-yl)ethyl]piperidine-4-carboxylic acid
CID 172515768
ethyl 4-[(4-ethoxyphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylate
CID 167976497

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-hydroxy-4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate (CID 106498832) is ethyl 4-hydroxy-4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)(CN2CCC(C(C)O)C2)CC1.
What is the InChIKey of ethyl 4-hydroxy-4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate?
The InChIKey is JFGZORMQOLLXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-3-21-15(19)13-4-7-16(20,8-5-13)11-17-9-6-14(10-17)12(2)18/h12-14,18,20H,3-11H2,1-2H3.
What are the key properties of ethyl 4-hydroxy-4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate?
ethyl 4-hydroxy-4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate has a molecular weight of 299.41 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 106498832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).