4-tert-butyl-2-[methyl(oxolan-3-yl)amino]cyclohexane-1-carboxylic acid

C16H29NO3 — CID 82754923

IUPAC4-tert-butyl-2-[methyl(oxolan-3-yl)amino]cyclohexane-1-carboxylic acid
SMILESCN(C1CCOC1)C1CC(C(C)(C)C)CCC1C(=O)O
InChIInChI=1S/C16H29NO3/c1-16(2,3)11-5-6-13(15(18)19)14(9-11)17(4)12-7-8-20-10-12/h11-14H,5-10H2,1-4H3,(H,18,19)
InChIKeyMJRXTWMKFBXLJL-UHFFFAOYSA-N
MW283.41 g/mol
LogP2.62
Rot. Bonds3

About 4-tert-butyl-2-[methyl(oxolan-3-yl)amino]cyclohexane-1-carboxylic acid

4-tert-butyl-2-[methyl(oxolan-3-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 82754923) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is 4-tert-butyl-2-[methyl(oxolan-3-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-[methyl(oxolan-3-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID82754923
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name4-tert-butyl-2-[methyl(oxolan-3-yl)amino]cyclohexane-1-carboxylic acid
SMILESCN(C1CCOC1)C1CC(C(C)(C)C)CCC1C(=O)O
InChIInChI=1S/C16H29NO3/c1-16(2,3)11-5-6-13(15(18)19)14(9-11)17(4)12-7-8-20-10-12/h11-14H,5-10H2,1-4H3,(H,18,19)
InChIKeyMJRXTWMKFBXLJL-UHFFFAOYSA-N
XLogP2.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-2-(dimethylamino)cyclohexane-1-carboxylic acid
CID 63068566
4-methyl-2-[methyl(oxan-4-yl)amino]cyclohexane-1-carboxylic acid
CID 55148435
4-tert-butyl-2-N-methyl-2-N-(oxolan-3-yl)-1-N-propylcyclohexane-1,2-diamine
CID 82732254
4-tert-butyl-2-(oxan-4-yl)cyclohexane-1-carboxylic acid
CID 81021571
2-[methyl(oxolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 82732714
4-tert-butyl-2-[butyl(cyclopropyl)amino]cyclohexane-1-carboxylic acid
CID 63067972
trans-(1R,3R)-3-tert-butylcyclopentane-1-carboxylic acid
CID 15315966
4-[(4-tert-butylcyclohexyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 104576053
2-[cycloheptyl(methyl)amino]cyclobutane-1-carboxylic acid
CID 80996383
2-methyl-1-[methyl(oxolan-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 82748744
2-(4-tert-butylcyclohexyl)oxolane-3-carboxylic acid
CID 104575992
2,2-dichloro-N-methyl-N-(oxolan-3-yl)propanamide
CID 131085788

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[methyl(oxolan-3-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-[methyl(oxolan-3-yl)amino]cyclohexane-1-carboxylic acid (CID 82754923) is 4-tert-butyl-2-[methyl(oxolan-3-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-[methyl(oxolan-3-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-[methyl(oxolan-3-yl)amino]cyclohexane-1-carboxylic acid is CN(C1CCOC1)C1CC(C(C)(C)C)CCC1C(=O)O.
What is the InChIKey of 4-tert-butyl-2-[methyl(oxolan-3-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is MJRXTWMKFBXLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-16(2,3)11-5-6-13(15(18)19)14(9-11)17(4)12-7-8-20-10-12/h11-14H,5-10H2,1-4H3,(H,18,19).
What are the key properties of 4-tert-butyl-2-[methyl(oxolan-3-yl)amino]cyclohexane-1-carboxylic acid?
4-tert-butyl-2-[methyl(oxolan-3-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 283.41 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[methyl(oxolan-3-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 82754923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).