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

C13H25NO3 — CID 65122312

IUPACmethyl 3-[(1-hydroxycycloheptyl)methylamino]butanoate
SMILESCOC(=O)CC(C)NCC1(O)CCCCCC1
InChIInChI=1S/C13H25NO3/c1-11(9-12(15)17-2)14-10-13(16)7-5-3-4-6-8-13/h11,14,16H,3-10H2,1-2H3
InChIKeyUKXCAMFQWOZAJF-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.61
Rot. Bonds5

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

methyl 3-[(1-hydroxycycloheptyl)methylamino]butanoate (PubChem CID 65122312) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is methyl 3-[(1-hydroxycycloheptyl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-[(1-hydroxycycloheptyl)methylamino]butanoate
PubChem CID65122312
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Namemethyl 3-[(1-hydroxycycloheptyl)methylamino]butanoate
SMILESCOC(=O)CC(C)NCC1(O)CCCCCC1
InChIInChI=1S/C13H25NO3/c1-11(9-12(15)17-2)14-10-13(16)7-5-3-4-6-8-13/h11,14,16H,3-10H2,1-2H3
InChIKeyUKXCAMFQWOZAJF-UHFFFAOYSA-N
XLogP1.61
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[(1-hydroxycycloheptyl)methylamino]butanoate
CID 65122002
methyl 3-[(4-ethyl-1-hydroxycyclohexyl)methylamino]butanoate
CID 65118877
methyl 4-[(1-hydroxycyclobutyl)methylamino]-2-methylpentanoate
CID 104646340
1-[(1-methoxypropan-2-ylamino)methyl]cyclopentan-1-ol
CID 65107675
1-[(4-methoxybutan-2-ylamino)methyl]cycloheptan-1-ol
CID 64604658
methyl 3-[(1-hydroxycyclopentyl)methylamino]-2-methylbutanoate
CID 79398493
1-[(1-methylsulfonylpropan-2-ylamino)methyl]cycloheptan-1-ol
CID 64643391
2-[(1-hydroxycyclopentyl)methylamino]propanoic acid
CID 65108936
N'-hydroxy-3-[(1-hydroxycycloheptyl)methylamino]butanimidamide
CID 77056752
2-[(1-hydroxycycloheptyl)methylamino]-N-(2-methoxyethyl)propanamide
CID 65123309
1-[(1-hydroxypropan-2-ylamino)methyl]cyclobutan-1-ol
CID 130502696
2-[(1-hydroxycycloheptyl)methylamino]-N,N-dimethylpropanamide
CID 54950879

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-hydroxycycloheptyl)methylamino]butanoate?
The IUPAC name of methyl 3-[(1-hydroxycycloheptyl)methylamino]butanoate (CID 65122312) is methyl 3-[(1-hydroxycycloheptyl)methylamino]butanoate.
What is the SMILES notation for methyl 3-[(1-hydroxycycloheptyl)methylamino]butanoate?
The canonical SMILES for methyl 3-[(1-hydroxycycloheptyl)methylamino]butanoate is COC(=O)CC(C)NCC1(O)CCCCCC1.
What is the InChIKey of methyl 3-[(1-hydroxycycloheptyl)methylamino]butanoate?
The InChIKey is UKXCAMFQWOZAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-11(9-12(15)17-2)14-10-13(16)7-5-3-4-6-8-13/h11,14,16H,3-10H2,1-2H3.
What are the key properties of methyl 3-[(1-hydroxycycloheptyl)methylamino]butanoate?
methyl 3-[(1-hydroxycycloheptyl)methylamino]butanoate has a molecular weight of 243.35 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-hydroxycycloheptyl)methylamino]butanoate is sourced from PubChem (CID 65122312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).