methyl 4-[(1-hydroxycyclobutyl)methylamino]-2-methylpentanoate

C12H23NO3 — CID 104646340

IUPACmethyl 4-[(1-hydroxycyclobutyl)methylamino]-2-methylpentanoate
SMILESCOC(=O)C(C)CC(C)NCC1(O)CCC1
InChIInChI=1S/C12H23NO3/c1-9(11(14)16-3)7-10(2)13-8-12(15)5-4-6-12/h9-10,13,15H,4-8H2,1-3H3
InChIKeyWRRVAJNKXCFFPD-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.08
Rot. Bonds6

About methyl 4-[(1-hydroxycyclobutyl)methylamino]-2-methylpentanoate

methyl 4-[(1-hydroxycyclobutyl)methylamino]-2-methylpentanoate (PubChem CID 104646340) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is methyl 4-[(1-hydroxycyclobutyl)methylamino]-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 4-[(1-hydroxycyclobutyl)methylamino]-2-methylpentanoate
PubChem CID104646340
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Namemethyl 4-[(1-hydroxycyclobutyl)methylamino]-2-methylpentanoate
SMILESCOC(=O)C(C)CC(C)NCC1(O)CCC1
InChIInChI=1S/C12H23NO3/c1-9(11(14)16-3)7-10(2)13-8-12(15)5-4-6-12/h9-10,13,15H,4-8H2,1-3H3
InChIKeyWRRVAJNKXCFFPD-UHFFFAOYSA-N
XLogP1.08
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(1-hydroxycycloheptyl)methylamino]butanoate
CID 65122312
ethyl 3-[(1-hydroxycycloheptyl)methylamino]butanoate
CID 65122002
methyl 3-[(1-hydroxycyclopentyl)methylamino]-2-methylbutanoate
CID 79398493
1-[(1-hydroxypropan-2-ylamino)methyl]cyclobutan-1-ol
CID 130502696
1-[(1-methoxypropan-2-ylamino)methyl]cyclopentan-1-ol
CID 65107675
methyl 2-methyl-4-(2-methylpropylamino)pentanoate
CID 104645979
methyl 2-methyl-4-(propan-2-ylamino)pentanoate
CID 104646065
2-[(1-hydroxycyclobutyl)methylamino]-3-methoxypropanoic acid
CID 103268359
methyl 4-(4-cyanobutylamino)-2-methylpentanoate
CID 104646277
1-[(3-methoxybutan-2-ylamino)methyl]cyclobutan-1-ol
CID 115718567
1-[(4-methoxybutan-2-ylamino)methyl]cycloheptan-1-ol
CID 64604658
methyl 3-[(4-ethyl-1-hydroxycyclohexyl)methylamino]butanoate
CID 65118877

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-hydroxycyclobutyl)methylamino]-2-methylpentanoate?
The IUPAC name of methyl 4-[(1-hydroxycyclobutyl)methylamino]-2-methylpentanoate (CID 104646340) is methyl 4-[(1-hydroxycyclobutyl)methylamino]-2-methylpentanoate.
What is the SMILES notation for methyl 4-[(1-hydroxycyclobutyl)methylamino]-2-methylpentanoate?
The canonical SMILES for methyl 4-[(1-hydroxycyclobutyl)methylamino]-2-methylpentanoate is COC(=O)C(C)CC(C)NCC1(O)CCC1.
What is the InChIKey of methyl 4-[(1-hydroxycyclobutyl)methylamino]-2-methylpentanoate?
The InChIKey is WRRVAJNKXCFFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-9(11(14)16-3)7-10(2)13-8-12(15)5-4-6-12/h9-10,13,15H,4-8H2,1-3H3.
What are the key properties of methyl 4-[(1-hydroxycyclobutyl)methylamino]-2-methylpentanoate?
methyl 4-[(1-hydroxycyclobutyl)methylamino]-2-methylpentanoate has a molecular weight of 229.32 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-hydroxycyclobutyl)methylamino]-2-methylpentanoate is sourced from PubChem (CID 104646340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).