2-[4-(4-tert-butylcycloheptyl)thiomorpholin-3-yl]acetic acid

C17H31NO2S — CID 66421781

IUPAC2-[4-(4-tert-butylcycloheptyl)thiomorpholin-3-yl]acetic acid
SMILESCC(C)(C)C1CCCC(N2CCSCC2CC(=O)O)CC1
InChIInChI=1S/C17H31NO2S/c1-17(2,3)13-5-4-6-14(8-7-13)18-9-10-21-12-15(18)11-16(19)20/h13-15H,4-12H2,1-3H3,(H,19,20)
InChIKeyXYURPZRRTKMIKY-UHFFFAOYSA-N
MW313.51 g/mol
LogP3.87
Rot. Bonds3

About 2-[4-(4-tert-butylcycloheptyl)thiomorpholin-3-yl]acetic acid

2-[4-(4-tert-butylcycloheptyl)thiomorpholin-3-yl]acetic acid (PubChem CID 66421781) has the molecular formula C17H31NO2S and a molecular weight of 313.51 g/mol. Its IUPAC name is 2-[4-(4-tert-butylcycloheptyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-tert-butylcycloheptyl)thiomorpholin-3-yl]acetic acid
PubChem CID66421781
Molecular FormulaC17H31NO2S
Molecular Weight313.51 g/mol
Exact Mass313.21
IUPAC Name2-[4-(4-tert-butylcycloheptyl)thiomorpholin-3-yl]acetic acid
SMILESCC(C)(C)C1CCCC(N2CCSCC2CC(=O)O)CC1
InChIInChI=1S/C17H31NO2S/c1-17(2,3)13-5-4-6-14(8-7-13)18-9-10-21-12-15(18)11-16(19)20/h13-15H,4-12H2,1-3H3,(H,19,20)
InChIKeyXYURPZRRTKMIKY-UHFFFAOYSA-N
XLogP3.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-(4-tert-butylcycloheptyl)thiomorpholin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(4,4-dimethylcyclohexyl)thiomorpholin-3-yl]acetic acid
CID 66422970
2-[4-(oxan-3-yl)thiomorpholin-3-yl]acetic acid
CID 66419999
2-[4-(2-amino-2-cyclopropylpropanoyl)thiomorpholin-3-yl]acetic acid
CID 66445351
2-[4-(cyclobutylmethyl)thiomorpholin-3-yl]acetic acid
CID 66443385
1-(4-tert-butylcycloheptyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79383492
2-[1-(thian-4-yl)pyrrolidin-2-yl]acetic acid
CID 65068053
2-(4-tert-butylsulfonylthiomorpholin-3-yl)acetic acid
CID 66445474
2-[4-(2,6-dioxaspiro[4.5]decan-9-yl)thiomorpholin-3-yl]acetic acid
CID 79894676
2-[4-(2-cyclopropylethyl)thiomorpholin-3-yl]acetic acid
CID 66443767
2-[4-(2-cycloheptylacetyl)thiomorpholin-3-yl]acetic acid
CID 115909820
2-[(1R,3R)-3-tert-butylcyclohexyl]acetic acid
CID 57180038
2-(4-tert-butylcyclohexyl)acetic acid
CID 4150736

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-tert-butylcycloheptyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(4-tert-butylcycloheptyl)thiomorpholin-3-yl]acetic acid (CID 66421781) is 2-[4-(4-tert-butylcycloheptyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-tert-butylcycloheptyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(4-tert-butylcycloheptyl)thiomorpholin-3-yl]acetic acid is CC(C)(C)C1CCCC(N2CCSCC2CC(=O)O)CC1.
What is the InChIKey of 2-[4-(4-tert-butylcycloheptyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is XYURPZRRTKMIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2S/c1-17(2,3)13-5-4-6-14(8-7-13)18-9-10-21-12-15(18)11-16(19)20/h13-15H,4-12H2,1-3H3,(H,19,20).
What are the key properties of 2-[4-(4-tert-butylcycloheptyl)thiomorpholin-3-yl]acetic acid?
2-[4-(4-tert-butylcycloheptyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 313.51 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-tert-butylcycloheptyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66421781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).