1-(oxolan-2-ylmethylamino)-4-propan-2-ylcycloheptane-1-carboxylic acid

C16H29NO3 — CID 65088729

IUPAC1-(oxolan-2-ylmethylamino)-4-propan-2-ylcycloheptane-1-carboxylic acid
SMILESCC(C)C1CCCC(NCC2CCCO2)(C(=O)O)CC1
InChIInChI=1S/C16H29NO3/c1-12(2)13-5-3-8-16(9-7-13,15(18)19)17-11-14-6-4-10-20-14/h12-14,17H,3-11H2,1-2H3,(H,18,19)
InChIKeyYYRNCBNEBCLSSX-UHFFFAOYSA-N
MW283.41 g/mol
LogP2.81
Rot. Bonds5

About 1-(oxolan-2-ylmethylamino)-4-propan-2-ylcycloheptane-1-carboxylic acid

1-(oxolan-2-ylmethylamino)-4-propan-2-ylcycloheptane-1-carboxylic acid (PubChem CID 65088729) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is 1-(oxolan-2-ylmethylamino)-4-propan-2-ylcycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(oxolan-2-ylmethylamino)-4-propan-2-ylcycloheptane-1-carboxylic acid
PubChem CID65088729
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name1-(oxolan-2-ylmethylamino)-4-propan-2-ylcycloheptane-1-carboxylic acid
SMILESCC(C)C1CCCC(NCC2CCCO2)(C(=O)O)CC1
InChIInChI=1S/C16H29NO3/c1-12(2)13-5-3-8-16(9-7-13,15(18)19)17-11-14-6-4-10-20-14/h12-14,17H,3-11H2,1-2H3,(H,18,19)
InChIKeyYYRNCBNEBCLSSX-UHFFFAOYSA-N
XLogP2.81
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(oxolan-2-ylmethylamino)-4-propan-2-ylcyclohexane-1-carboxylate
CID 62708451
1-(oxolan-2-ylmethylamino)-4-propylcycloheptane-1-carboxylic acid
CID 65088728
3-(oxolan-2-ylmethylamino)azetidine-3-carboxylic acid
CID 132594065
methyl 1-(oxolan-2-ylmethylamino)cyclobutane-1-carboxylate
CID 62389460
methyl 4-methyl-1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate
CID 65085366
1-[2-(oxolan-2-yl)ethylamino]cyclobutane-1-carboxylic acid
CID 81167545
methyl 3-methyl-1-(oxolan-2-ylmethylamino)cyclohexane-1-carboxylate
CID 54889565
1-[(4-propan-2-ylmorpholin-2-yl)methylamino]cyclobutane-1-carboxylic acid
CID 81168185
1-cyclopropyl-3-(oxolan-2-ylmethylamino)pyrrolidine-3-carboxylic acid
CID 55141024
ethyl 1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate
CID 54890281
1-[[(2S)-oxan-2-yl]methylamino]cyclohexane-1-carboxamide
CID 97222999
1-(cyclopentylamino)-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 62704491

Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-2-ylmethylamino)-4-propan-2-ylcycloheptane-1-carboxylic acid?
The IUPAC name of 1-(oxolan-2-ylmethylamino)-4-propan-2-ylcycloheptane-1-carboxylic acid (CID 65088729) is 1-(oxolan-2-ylmethylamino)-4-propan-2-ylcycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(oxolan-2-ylmethylamino)-4-propan-2-ylcycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(oxolan-2-ylmethylamino)-4-propan-2-ylcycloheptane-1-carboxylic acid is CC(C)C1CCCC(NCC2CCCO2)(C(=O)O)CC1.
What is the InChIKey of 1-(oxolan-2-ylmethylamino)-4-propan-2-ylcycloheptane-1-carboxylic acid?
The InChIKey is YYRNCBNEBCLSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-12(2)13-5-3-8-16(9-7-13,15(18)19)17-11-14-6-4-10-20-14/h12-14,17H,3-11H2,1-2H3,(H,18,19).
What are the key properties of 1-(oxolan-2-ylmethylamino)-4-propan-2-ylcycloheptane-1-carboxylic acid?
1-(oxolan-2-ylmethylamino)-4-propan-2-ylcycloheptane-1-carboxylic acid has a molecular weight of 283.41 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-ylmethylamino)-4-propan-2-ylcycloheptane-1-carboxylic acid is sourced from PubChem (CID 65088729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).