ethyl 4-[(3-ethylpyrrolidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylate

C16H29NO3 — CID 106498847

IUPACethyl 4-[(3-ethylpyrrolidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CN2CCC(CC)C2)CC1
InChIInChI=1S/C16H29NO3/c1-3-13-7-10-17(11-13)12-16(19)8-5-14(6-9-16)15(18)20-4-2/h13-14,19H,3-12H2,1-2H3
InChIKeyIIJYZNQQGYWDIA-UHFFFAOYSA-N
MW283.41 g/mol
LogP2.20
Rot. Bonds5

About ethyl 4-[(3-ethylpyrrolidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylate

ethyl 4-[(3-ethylpyrrolidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylate (PubChem CID 106498847) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is ethyl 4-[(3-ethylpyrrolidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-ethylpyrrolidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylate
PubChem CID106498847
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Nameethyl 4-[(3-ethylpyrrolidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CN2CCC(CC)C2)CC1
InChIInChI=1S/C16H29NO3/c1-3-13-7-10-17(11-13)12-16(19)8-5-14(6-9-16)15(18)20-4-2/h13-14,19H,3-12H2,1-2H3
InChIKeyIIJYZNQQGYWDIA-UHFFFAOYSA-N
XLogP2.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxylate
CID 106498365
4-[(4-ethylpiperidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106498528
ethyl 4-hydroxy-4-(1,4-thiazepan-4-ylmethyl)cyclohexane-1-carboxylate
CID 106498524
ethyl 2-(3-ethylpyrrolidin-1-yl)acetate
CID 115688617
ethyl 1-ethylpiperidine-4-carboxylate
CID 11106043
ethyl 4-hydroxy-4-[(piperidin-1-ylamino)methyl]cyclohexane-1-carboxylate
CID 106499676
ethyl 4-formyl-4-hydroxycyclohexane-1-carboxylate
CID 118208123
ethyl 4-hydroxy-4-(oxan-4-ylsulfinylmethyl)cyclohexane-1-carboxylate
CID 106499952
ethane;methyl 1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxylate
CID 144839973
1-[2-(4-ethoxycarbonylpiperidin-1-yl)ethyl]piperidine-4-carboxylic acid
CID 172515768

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-ethylpyrrolidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[(3-ethylpyrrolidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylate (CID 106498847) is ethyl 4-[(3-ethylpyrrolidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3-ethylpyrrolidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[(3-ethylpyrrolidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)(CN2CCC(CC)C2)CC1.
What is the InChIKey of ethyl 4-[(3-ethylpyrrolidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylate?
The InChIKey is IIJYZNQQGYWDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-3-13-7-10-17(11-13)12-16(19)8-5-14(6-9-16)15(18)20-4-2/h13-14,19H,3-12H2,1-2H3.
What are the key properties of ethyl 4-[(3-ethylpyrrolidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylate?
ethyl 4-[(3-ethylpyrrolidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylate has a molecular weight of 283.41 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-ethylpyrrolidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 106498847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).