ethyl 3-hydroxy-4-[(1-hydroxycycloheptyl)methylamino]butanoate

C14H27NO4 — CID 103253206

IUPACethyl 3-hydroxy-4-[(1-hydroxycycloheptyl)methylamino]butanoate
SMILESCCOC(=O)CC(O)CNCC1(O)CCCCCC1
InChIInChI=1S/C14H27NO4/c1-2-19-13(17)9-12(16)10-15-11-14(18)7-5-3-4-6-8-14/h12,15-16,18H,2-11H2,1H3
InChIKeyZENNSVDPYBPOFP-UHFFFAOYSA-N
MW273.37 g/mol
LogP0.98
Rot. Bonds7

About ethyl 3-hydroxy-4-[(1-hydroxycycloheptyl)methylamino]butanoate

ethyl 3-hydroxy-4-[(1-hydroxycycloheptyl)methylamino]butanoate (PubChem CID 103253206) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-[(1-hydroxycycloheptyl)methylamino]butanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-[(1-hydroxycycloheptyl)methylamino]butanoate
PubChem CID103253206
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Nameethyl 3-hydroxy-4-[(1-hydroxycycloheptyl)methylamino]butanoate
SMILESCCOC(=O)CC(O)CNCC1(O)CCCCCC1
InChIInChI=1S/C14H27NO4/c1-2-19-13(17)9-12(16)10-15-11-14(18)7-5-3-4-6-8-14/h12,15-16,18H,2-11H2,1H3
InChIKeyZENNSVDPYBPOFP-UHFFFAOYSA-N
XLogP0.98
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[(1-hydroxycycloheptyl)methylamino]butanoate
CID 65122002
1-[[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]methyl]cycloheptan-1-ol
CID 65123306
methyl 2-bromo-3-[(1-hydroxycyclohexyl)methylamino]propanoate
CID 103253658
1-[[(2-hydroxy-3-propan-2-yloxypropyl)amino]methyl]cycloheptan-1-ol
CID 65122217
ethyl 4-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-3-hydroxybutanoate
CID 103243157
ethyl 3-hydroxy-4-[(1-methylcyclopropyl)amino]butanoate
CID 103263974
1-[[(2-hydroxy-3-propan-2-yloxypropyl)amino]methyl]cyclopentan-1-ol
CID 65109325
ethyl 3-hydroxy-4-[(1-hydroxycyclopentyl)methyl-methylamino]butanoate
CID 114950146
1-[[[2-hydroxy-3-(2-methoxyethoxy)propyl]amino]methyl]cyclopentan-1-ol
CID 106990051
ethyl 3-hydroxy-4-(2,2,2-trifluoroethylamino)butanoate
CID 103235295
3-[(1-hydroxycycloheptyl)methylamino]-2-methylpropanoic acid
CID 65122525
3-hydroxy-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanoic acid
CID 103253725

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-[(1-hydroxycycloheptyl)methylamino]butanoate?
The IUPAC name of ethyl 3-hydroxy-4-[(1-hydroxycycloheptyl)methylamino]butanoate (CID 103253206) is ethyl 3-hydroxy-4-[(1-hydroxycycloheptyl)methylamino]butanoate.
What is the SMILES notation for ethyl 3-hydroxy-4-[(1-hydroxycycloheptyl)methylamino]butanoate?
The canonical SMILES for ethyl 3-hydroxy-4-[(1-hydroxycycloheptyl)methylamino]butanoate is CCOC(=O)CC(O)CNCC1(O)CCCCCC1.
What is the InChIKey of ethyl 3-hydroxy-4-[(1-hydroxycycloheptyl)methylamino]butanoate?
The InChIKey is ZENNSVDPYBPOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4/c1-2-19-13(17)9-12(16)10-15-11-14(18)7-5-3-4-6-8-14/h12,15-16,18H,2-11H2,1H3.
What are the key properties of ethyl 3-hydroxy-4-[(1-hydroxycycloheptyl)methylamino]butanoate?
ethyl 3-hydroxy-4-[(1-hydroxycycloheptyl)methylamino]butanoate has a molecular weight of 273.37 g/mol, XLogP of 0.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4-[(1-hydroxycycloheptyl)methylamino]butanoate is sourced from PubChem (CID 103253206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).