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

C14H27NO3 — CID 65122002

IUPACethyl 3-[(1-hydroxycycloheptyl)methylamino]butanoate
SMILESCCOC(=O)CC(C)NCC1(O)CCCCCC1
InChIInChI=1S/C14H27NO3/c1-3-18-13(16)10-12(2)15-11-14(17)8-6-4-5-7-9-14/h12,15,17H,3-11H2,1-2H3
InChIKeyDOKVTSLNQYWCOJ-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.00
Rot. Bonds6

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

ethyl 3-[(1-hydroxycycloheptyl)methylamino]butanoate (PubChem CID 65122002) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is ethyl 3-[(1-hydroxycycloheptyl)methylamino]butanoate.

Molecular Properties

Compound Nameethyl 3-[(1-hydroxycycloheptyl)methylamino]butanoate
PubChem CID65122002
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Nameethyl 3-[(1-hydroxycycloheptyl)methylamino]butanoate
SMILESCCOC(=O)CC(C)NCC1(O)CCCCCC1
InChIInChI=1S/C14H27NO3/c1-3-18-13(16)10-12(2)15-11-14(17)8-6-4-5-7-9-14/h12,15,17H,3-11H2,1-2H3
InChIKeyDOKVTSLNQYWCOJ-UHFFFAOYSA-N
XLogP2.00
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(1-hydroxycycloheptyl)methylamino]butanoate
CID 65122312
ethyl 3-[(3-hydroxyoxolan-3-yl)methylamino]butanoate
CID 106100665
ethyl 3-[[1-(hydroxymethyl)cyclopropyl]methylamino]butanoate
CID 115454875
ethyl 3-hydroxy-4-[(1-hydroxycycloheptyl)methylamino]butanoate
CID 103253206
methyl 4-[(1-hydroxycyclobutyl)methylamino]-2-methylpentanoate
CID 104646340
methyl 3-[(1-hydroxycyclopentyl)methylamino]-2-methylbutanoate
CID 79398493
methyl 3-[(4-ethyl-1-hydroxycyclohexyl)methylamino]butanoate
CID 65118877
N'-hydroxy-3-[(1-hydroxycycloheptyl)methylamino]butanimidamide
CID 77056752
1-[(1-methoxypropan-2-ylamino)methyl]cyclopentan-1-ol
CID 65107675
1-[(4-methoxybutan-2-ylamino)methyl]cycloheptan-1-ol
CID 64604658
1-[(1-methylsulfonylpropan-2-ylamino)methyl]cycloheptan-1-ol
CID 64643391
tert-butyl 2-[(1-hydroxycycloheptyl)methylamino]propanoate
CID 66338142

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1-hydroxycycloheptyl)methylamino]butanoate?
The IUPAC name of ethyl 3-[(1-hydroxycycloheptyl)methylamino]butanoate (CID 65122002) is ethyl 3-[(1-hydroxycycloheptyl)methylamino]butanoate.
What is the SMILES notation for ethyl 3-[(1-hydroxycycloheptyl)methylamino]butanoate?
The canonical SMILES for ethyl 3-[(1-hydroxycycloheptyl)methylamino]butanoate is CCOC(=O)CC(C)NCC1(O)CCCCCC1.
What is the InChIKey of ethyl 3-[(1-hydroxycycloheptyl)methylamino]butanoate?
The InChIKey is DOKVTSLNQYWCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-3-18-13(16)10-12(2)15-11-14(17)8-6-4-5-7-9-14/h12,15,17H,3-11H2,1-2H3.
What are the key properties of ethyl 3-[(1-hydroxycycloheptyl)methylamino]butanoate?
ethyl 3-[(1-hydroxycycloheptyl)methylamino]butanoate has a molecular weight of 257.37 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1-hydroxycycloheptyl)methylamino]butanoate is sourced from PubChem (CID 65122002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).