oxan-2-ylmethyl 1-(aminomethyl)cycloheptane-1-carboxylate

C15H27NO3 — CID 115444618

IUPACoxan-2-ylmethyl 1-(aminomethyl)cycloheptane-1-carboxylate
SMILESNCC1(C(=O)OCC2CCCCO2)CCCCCC1
InChIInChI=1S/C15H27NO3/c16-12-15(8-4-1-2-5-9-15)14(17)19-11-13-7-3-6-10-18-13/h13H,1-12,16H2
InChIKeyANICTAKRTNIETE-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.40
Rot. Bonds4

About oxan-2-ylmethyl 1-(aminomethyl)cycloheptane-1-carboxylate

oxan-2-ylmethyl 1-(aminomethyl)cycloheptane-1-carboxylate (PubChem CID 115444618) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is oxan-2-ylmethyl 1-(aminomethyl)cycloheptane-1-carboxylate.

Molecular Properties

Compound Nameoxan-2-ylmethyl 1-(aminomethyl)cycloheptane-1-carboxylate
PubChem CID115444618
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Nameoxan-2-ylmethyl 1-(aminomethyl)cycloheptane-1-carboxylate
SMILESNCC1(C(=O)OCC2CCCCO2)CCCCCC1
InChIInChI=1S/C15H27NO3/c16-12-15(8-4-1-2-5-9-15)14(17)19-11-13-7-3-6-10-18-13/h13H,1-12,16H2
InChIKeyANICTAKRTNIETE-UHFFFAOYSA-N
XLogP2.40
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

oxolan-2-ylmethyl 4-(aminomethyl)oxane-4-carboxylate
CID 113310259
oxan-2-ylmethyl 1-cyanocyclohexane-1-carboxylate
CID 60584395
oxan-4-ylmethyl 1-(aminomethyl)cyclopentane-1-carboxylate
CID 113309279
oxan-2-ylmethyl 3-aminopropanoate
CID 61279646
oxan-2-ylmethyl 2-(1-aminocyclopentyl)acetate
CID 64700220
oxolan-3-ylmethyl 1-(aminomethyl)cyclopentane-1-carboxylate
CID 115433872
oxolan-2-ylmethyl 3-aminopropanoate
CID 22321347
oxan-2-ylmethyl 2-amino-2-cyclohexylacetate
CID 61277423
oxan-2-ylmethyl 2-cyclopentylacetate
CID 78788812
oxan-2-ylmethyl 2-cyclohexyloxyacetate
CID 78888478
1-(aminomethyl)-N-ethyl-N-(oxolan-2-ylmethyl)cyclopentane-1-carboxamide;hydrochloride
CID 119750528
cyclobutyl 1-(aminomethyl)cyclohexane-1-carboxylate
CID 115436637

Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl 1-(aminomethyl)cycloheptane-1-carboxylate?
The IUPAC name of oxan-2-ylmethyl 1-(aminomethyl)cycloheptane-1-carboxylate (CID 115444618) is oxan-2-ylmethyl 1-(aminomethyl)cycloheptane-1-carboxylate.
What is the SMILES notation for oxan-2-ylmethyl 1-(aminomethyl)cycloheptane-1-carboxylate?
The canonical SMILES for oxan-2-ylmethyl 1-(aminomethyl)cycloheptane-1-carboxylate is NCC1(C(=O)OCC2CCCCO2)CCCCCC1.
What is the InChIKey of oxan-2-ylmethyl 1-(aminomethyl)cycloheptane-1-carboxylate?
The InChIKey is ANICTAKRTNIETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c16-12-15(8-4-1-2-5-9-15)14(17)19-11-13-7-3-6-10-18-13/h13H,1-12,16H2.
What are the key properties of oxan-2-ylmethyl 1-(aminomethyl)cycloheptane-1-carboxylate?
oxan-2-ylmethyl 1-(aminomethyl)cycloheptane-1-carboxylate has a molecular weight of 269.38 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl 1-(aminomethyl)cycloheptane-1-carboxylate is sourced from PubChem (CID 115444618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).