ethyl 1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate

C15H27NO3 — CID 54890281

IUPACethyl 1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate
SMILESCCOC(=O)C1(NCC2CCCO2)CCCCCC1
InChIInChI=1S/C15H27NO3/c1-2-18-14(17)15(9-5-3-4-6-10-15)16-12-13-8-7-11-19-13/h13,16H,2-12H2,1H3
InChIKeyYWCYYHPQZKPEOS-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.41
Rot. Bonds5

About ethyl 1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate

ethyl 1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate (PubChem CID 54890281) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is ethyl 1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate
PubChem CID54890281
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Nameethyl 1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate
SMILESCCOC(=O)C1(NCC2CCCO2)CCCCCC1
InChIInChI=1S/C15H27NO3/c1-2-18-14(17)15(9-5-3-4-6-10-15)16-12-13-8-7-11-19-13/h13,16H,2-12H2,1H3
InChIKeyYWCYYHPQZKPEOS-UHFFFAOYSA-N
XLogP2.41
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(oxolan-2-ylmethylamino)cyclobutane-1-carboxylate
CID 62389460
1-[[(2S)-oxan-2-yl]methylamino]cyclohexane-1-carboxamide
CID 97222999
methyl 4-methyl-1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate
CID 65085366
methyl 4-(oxolan-2-ylmethylamino)piperidine-4-carboxylate
CID 61243560
methyl 1-(oxolan-2-ylmethylamino)-4-propan-2-ylcyclohexane-1-carboxylate
CID 62708451
methyl 3-methyl-1-(oxolan-2-ylmethylamino)cyclohexane-1-carboxylate
CID 54889565
ethyl 1-(ethylamino)-3-(oxolan-2-ylmethoxy)cyclohexane-1-carboxylate
CID 79634770
1-(oxolan-2-ylmethylamino)-4-propylcycloheptane-1-carboxylic acid
CID 65088728
ethyl 1-(prop-2-ynylamino)cycloheptane-1-carboxylate
CID 62365824
ethyl 1-(cyclopentylamino)cyclooctane-1-carboxylate
CID 54892627
ethyl 3-(oxolan-2-ylmethoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79647207
ethyl 3-methyl-2-(oxolan-2-ylmethylamino)but-3-enoate
CID 114784517

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate?
The IUPAC name of ethyl 1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate (CID 54890281) is ethyl 1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate.
What is the SMILES notation for ethyl 1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate?
The canonical SMILES for ethyl 1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate is CCOC(=O)C1(NCC2CCCO2)CCCCCC1.
What is the InChIKey of ethyl 1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate?
The InChIKey is YWCYYHPQZKPEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-2-18-14(17)15(9-5-3-4-6-10-15)16-12-13-8-7-11-19-13/h13,16H,2-12H2,1H3.
What are the key properties of ethyl 1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate?
ethyl 1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate has a molecular weight of 269.38 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate is sourced from PubChem (CID 54890281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).