methyl 2-(1-propan-2-ylazepan-4-yl)acetate

C12H23NO2 — CID 174154196

IUPACmethyl 2-(1-propan-2-ylazepan-4-yl)acetate
SMILESCOC(=O)CC1CCCN(C(C)C)CC1
InChIInChI=1S/C12H23NO2/c1-10(2)13-7-4-5-11(6-8-13)9-12(14)15-3/h10-11H,4-9H2,1-3H3
InChIKeyDHARZMVIGNXFSY-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.06
Rot. Bonds3

About methyl 2-(1-propan-2-ylazepan-4-yl)acetate

methyl 2-(1-propan-2-ylazepan-4-yl)acetate (PubChem CID 174154196) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is methyl 2-(1-propan-2-ylazepan-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(1-propan-2-ylazepan-4-yl)acetate
PubChem CID174154196
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Namemethyl 2-(1-propan-2-ylazepan-4-yl)acetate
SMILESCOC(=O)CC1CCCN(C(C)C)CC1
InChIInChI=1S/C12H23NO2/c1-10(2)13-7-4-5-11(6-8-13)9-12(14)15-3/h10-11H,4-9H2,1-3H3
InChIKeyDHARZMVIGNXFSY-UHFFFAOYSA-N
XLogP2.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(1-propan-2-ylpiperidin-3-yl)methyl]but-3-enoate
CID 117268756
methane;methyl 2-(1-methylpiperidin-4-yl)acetate
CID 160918320
methyl 2-(1-methylpiperidin-4-yl)acetate;hydrochloride
CID 170913421
3,3-dimethyl-4-(1-propan-2-ylazepan-4-yl)butan-2-one
CID 143483047
3-(1-propan-2-ylazepan-4-yl)propan-1-ol
CID 146561520
[4-(2-methoxy-2-oxoethyl)piperidin-1-yl]methanesulfinate
CID 174934092
ethane;methyl 2-(1-propylpiperidin-4-yl)acetate
CID 143432640
methyl 2-[1-(2-chloroacetyl)piperidin-4-yl]acetate
CID 28748566
methyl (Z)-5-(1-propan-2-ylpyrrolidin-3-yl)pent-3-enoate
CID 117267442
methyl (Z)-4-(1-propan-2-ylpiperidin-4-yl)but-3-enoate
CID 117267386
methyl 2-[1-(2-hydroxycyclohexyl)piperidin-4-yl]acetate
CID 75434367
methyl 2-(1-methylsulfonylpiperidin-3-yl)acetate
CID 106942546

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-propan-2-ylazepan-4-yl)acetate?
The IUPAC name of methyl 2-(1-propan-2-ylazepan-4-yl)acetate (CID 174154196) is methyl 2-(1-propan-2-ylazepan-4-yl)acetate.
What is the SMILES notation for methyl 2-(1-propan-2-ylazepan-4-yl)acetate?
The canonical SMILES for methyl 2-(1-propan-2-ylazepan-4-yl)acetate is COC(=O)CC1CCCN(C(C)C)CC1.
What is the InChIKey of methyl 2-(1-propan-2-ylazepan-4-yl)acetate?
The InChIKey is DHARZMVIGNXFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-10(2)13-7-4-5-11(6-8-13)9-12(14)15-3/h10-11H,4-9H2,1-3H3.
What are the key properties of methyl 2-(1-propan-2-ylazepan-4-yl)acetate?
methyl 2-(1-propan-2-ylazepan-4-yl)acetate has a molecular weight of 213.32 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-propan-2-ylazepan-4-yl)acetate is sourced from PubChem (CID 174154196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).