(3-methoxy-3-methylbutyl) 1-(aminomethyl)cycloheptane-1-carboxylate

C15H29NO3 — CID 106666128

IUPAC(3-methoxy-3-methylbutyl) 1-(aminomethyl)cycloheptane-1-carboxylate
SMILESCOC(C)(C)CCOC(=O)C1(CN)CCCCCC1
InChIInChI=1S/C15H29NO3/c1-14(2,18-3)10-11-19-13(17)15(12-16)8-6-4-5-7-9-15/h4-12,16H2,1-3H3
InChIKeyZKKJTEZUVJDCIG-UHFFFAOYSA-N
MW271.40 g/mol
LogP2.64
Rot. Bonds6

About (3-methoxy-3-methylbutyl) 1-(aminomethyl)cycloheptane-1-carboxylate

(3-methoxy-3-methylbutyl) 1-(aminomethyl)cycloheptane-1-carboxylate (PubChem CID 106666128) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is (3-methoxy-3-methylbutyl) 1-(aminomethyl)cycloheptane-1-carboxylate.

Molecular Properties

Compound Name(3-methoxy-3-methylbutyl) 1-(aminomethyl)cycloheptane-1-carboxylate
PubChem CID106666128
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Name(3-methoxy-3-methylbutyl) 1-(aminomethyl)cycloheptane-1-carboxylate
SMILESCOC(C)(C)CCOC(=O)C1(CN)CCCCCC1
InChIInChI=1S/C15H29NO3/c1-14(2,18-3)10-11-19-13(17)15(12-16)8-6-4-5-7-9-15/h4-12,16H2,1-3H3
InChIKeyZKKJTEZUVJDCIG-UHFFFAOYSA-N
XLogP2.64
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3-amino-3-cycloheptylpropanoate
CID 65911115
n-Butyl 1-aminomethyl-1-cycloheptane-acetate hydrochloride
CID 20356205
Butyl 2-[1-(aminomethyl)cycloheptyl]acetate
CID 20356206
Ethyl 1-(aminomethyl)cyclohexane-1-carboxylate
CID 21840381
Methyl 1-aminomethyl-1-cycloheptane-acetate
CID 22065262
tert-Butyl 1-(aminomethyl)cyclohexanecarboxylate
CID 53407161
Butyl 3-amino-2-cycloheptylpropanoate
CID 57148843
Ethyl 1-(aminomethyl)cyclohexanecarboxylate hydrochloride
CID 57447126
Methyl 1-(aminomethyl)cycloheptane-1-carboxylate
CID 62596393
Ethyl 1-(aminomethyl)cycloheptane-1-carboxylate
CID 62596588
cis-ethyl (1S,2R)-2-aminocycloheptane-1-carboxylate
CID 66658090
rac-ethyl (1R,2S)-2-aminocycloheptane-1-carboxylate
CID 66658091

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-methylbutyl) 1-(aminomethyl)cycloheptane-1-carboxylate?
The IUPAC name of (3-methoxy-3-methylbutyl) 1-(aminomethyl)cycloheptane-1-carboxylate (CID 106666128) is (3-methoxy-3-methylbutyl) 1-(aminomethyl)cycloheptane-1-carboxylate.
What is the SMILES notation for (3-methoxy-3-methylbutyl) 1-(aminomethyl)cycloheptane-1-carboxylate?
The canonical SMILES for (3-methoxy-3-methylbutyl) 1-(aminomethyl)cycloheptane-1-carboxylate is COC(C)(C)CCOC(=O)C1(CN)CCCCCC1.
What is the InChIKey of (3-methoxy-3-methylbutyl) 1-(aminomethyl)cycloheptane-1-carboxylate?
The InChIKey is ZKKJTEZUVJDCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3/c1-14(2,18-3)10-11-19-13(17)15(12-16)8-6-4-5-7-9-15/h4-12,16H2,1-3H3.
What are the key properties of (3-methoxy-3-methylbutyl) 1-(aminomethyl)cycloheptane-1-carboxylate?
(3-methoxy-3-methylbutyl) 1-(aminomethyl)cycloheptane-1-carboxylate has a molecular weight of 271.40 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-methylbutyl) 1-(aminomethyl)cycloheptane-1-carboxylate is sourced from PubChem (CID 106666128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).