1-(oxolan-2-ylmethylamino)-4-propylcycloheptane-1-carboxylic acid

C16H29NO3 — CID 65088728

IUPAC1-(oxolan-2-ylmethylamino)-4-propylcycloheptane-1-carboxylic acid
SMILESCCCC1CCCC(NCC2CCCO2)(C(=O)O)CC1
InChIInChI=1S/C16H29NO3/c1-2-5-13-6-3-9-16(10-8-13,15(18)19)17-12-14-7-4-11-20-14/h13-14,17H,2-12H2,1H3,(H,18,19)
InChIKeyINCBWHUYMDZIEU-UHFFFAOYSA-N
MW283.41 g/mol
LogP2.96
Rot. Bonds6

About 1-(oxolan-2-ylmethylamino)-4-propylcycloheptane-1-carboxylic acid

1-(oxolan-2-ylmethylamino)-4-propylcycloheptane-1-carboxylic acid (PubChem CID 65088728) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is 1-(oxolan-2-ylmethylamino)-4-propylcycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(oxolan-2-ylmethylamino)-4-propylcycloheptane-1-carboxylic acid
PubChem CID65088728
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name1-(oxolan-2-ylmethylamino)-4-propylcycloheptane-1-carboxylic acid
SMILESCCCC1CCCC(NCC2CCCO2)(C(=O)O)CC1
InChIInChI=1S/C16H29NO3/c1-2-5-13-6-3-9-16(10-8-13,15(18)19)17-12-14-7-4-11-20-14/h13-14,17H,2-12H2,1H3,(H,18,19)
InChIKeyINCBWHUYMDZIEU-UHFFFAOYSA-N
XLogP2.96
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(oxolan-2-ylmethylamino)-4-propan-2-ylcycloheptane-1-carboxylic acid
CID 65088729
3-(oxolan-2-ylmethylamino)azetidine-3-carboxylic acid
CID 132594065
1-[2-(oxolan-2-yl)ethylamino]cyclobutane-1-carboxylic acid
CID 81167545
methyl 1-(oxolan-2-ylmethylamino)cyclobutane-1-carboxylate
CID 62389460
methyl 4-methyl-1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate
CID 65085366
methyl 3-methyl-1-(oxolan-2-ylmethylamino)cyclohexane-1-carboxylate
CID 54889565
ethyl 1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate
CID 54890281
1-(oxan-3-ylmethylamino)cyclopentane-1-carboxylic acid
CID 82238366
1-cyclopropyl-3-(oxolan-2-ylmethylamino)pyrrolidine-3-carboxylic acid
CID 55141024
methyl 1-(oxolan-2-ylmethylamino)-4-propan-2-ylcyclohexane-1-carboxylate
CID 62708451
1-formamido-4-propylcyclohexane-1-carboxylic acid
CID 63687820
1-[[(2S)-oxan-2-yl]methylamino]cyclohexane-1-carboxamide
CID 97222999

Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-2-ylmethylamino)-4-propylcycloheptane-1-carboxylic acid?
The IUPAC name of 1-(oxolan-2-ylmethylamino)-4-propylcycloheptane-1-carboxylic acid (CID 65088728) is 1-(oxolan-2-ylmethylamino)-4-propylcycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(oxolan-2-ylmethylamino)-4-propylcycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(oxolan-2-ylmethylamino)-4-propylcycloheptane-1-carboxylic acid is CCCC1CCCC(NCC2CCCO2)(C(=O)O)CC1.
What is the InChIKey of 1-(oxolan-2-ylmethylamino)-4-propylcycloheptane-1-carboxylic acid?
The InChIKey is INCBWHUYMDZIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-2-5-13-6-3-9-16(10-8-13,15(18)19)17-12-14-7-4-11-20-14/h13-14,17H,2-12H2,1H3,(H,18,19).
What are the key properties of 1-(oxolan-2-ylmethylamino)-4-propylcycloheptane-1-carboxylic acid?
1-(oxolan-2-ylmethylamino)-4-propylcycloheptane-1-carboxylic acid has a molecular weight of 283.41 g/mol, XLogP of 2.96, 6 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-propylcycloheptane-1-carboxylic acid is sourced from PubChem (CID 65088728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).