methyl 4-(3-amino-2-methyl-3-oxopropoxy)cyclohexane-1-carboxylate

C12H21NO4 — CID 114450817

IUPACmethyl 4-(3-amino-2-methyl-3-oxopropoxy)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OCC(C)C(N)=O)CC1
InChIInChI=1S/C12H21NO4/c1-8(11(13)14)7-17-10-5-3-9(4-6-10)12(15)16-2/h8-10H,3-7H2,1-2H3,(H2,13,14)
InChIKeyOOZRAMNRHPDMPF-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.86
Rot. Bonds5

About methyl 4-(3-amino-2-methyl-3-oxopropoxy)cyclohexane-1-carboxylate

methyl 4-(3-amino-2-methyl-3-oxopropoxy)cyclohexane-1-carboxylate (PubChem CID 114450817) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is methyl 4-(3-amino-2-methyl-3-oxopropoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-amino-2-methyl-3-oxopropoxy)cyclohexane-1-carboxylate
PubChem CID114450817
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Namemethyl 4-(3-amino-2-methyl-3-oxopropoxy)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OCC(C)C(N)=O)CC1
InChIInChI=1S/C12H21NO4/c1-8(11(13)14)7-17-10-5-3-9(4-6-10)12(15)16-2/h8-10H,3-7H2,1-2H3,(H2,13,14)
InChIKeyOOZRAMNRHPDMPF-UHFFFAOYSA-N
XLogP0.86
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(3-hydroxy-2-methylpropoxy)cyclohexane-1-carboxylate
CID 114450695
methyl 4-(2-aminoethoxy)cyclohexane-1-carboxylate
CID 114450564
methyl 4-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylate
CID 114450672
methyl 4-prop-2-enoxycyclohexane-1-carboxylate
CID 114450554
methyl 4-(2-hydroxy-2-phenylethoxy)cyclohexane-1-carboxylate
CID 114450819
1-O-methyl 4-O-(7-methyloctyl) cyclohexane-1,4-dicarboxylate
CID 90953819
2-methylpropyl cyclopropanecarboxylate
CID 549520
methyl 4-[2-oxo-2-(pentan-2-ylamino)ethoxy]cyclohexane-1-carboxylate
CID 114450543
2-methyl-3-piperidin-3-yloxypropanamide
CID 43312284
methyl 1-[(2S)-1-amino-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate
CID 8754462
methyl 4-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxycyclohexane-1-carboxylate
CID 114450536
methyl 4-[3-(dimethylamino)-3-oxopropoxy]cyclohexane-1-carboxylate
CID 114450718

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-amino-2-methyl-3-oxopropoxy)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(3-amino-2-methyl-3-oxopropoxy)cyclohexane-1-carboxylate (CID 114450817) is methyl 4-(3-amino-2-methyl-3-oxopropoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(3-amino-2-methyl-3-oxopropoxy)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(3-amino-2-methyl-3-oxopropoxy)cyclohexane-1-carboxylate is COC(=O)C1CCC(OCC(C)C(N)=O)CC1.
What is the InChIKey of methyl 4-(3-amino-2-methyl-3-oxopropoxy)cyclohexane-1-carboxylate?
The InChIKey is OOZRAMNRHPDMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-8(11(13)14)7-17-10-5-3-9(4-6-10)12(15)16-2/h8-10H,3-7H2,1-2H3,(H2,13,14).
What are the key properties of methyl 4-(3-amino-2-methyl-3-oxopropoxy)cyclohexane-1-carboxylate?
methyl 4-(3-amino-2-methyl-3-oxopropoxy)cyclohexane-1-carboxylate has a molecular weight of 243.30 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-amino-2-methyl-3-oxopropoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 114450817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).