2-[4-[(2-methylcycloheptyl)carbamoyl]thiomorpholin-3-yl]acetic acid

C15H26N2O3S — CID 66421388

IUPAC2-[4-[(2-methylcycloheptyl)carbamoyl]thiomorpholin-3-yl]acetic acid
SMILESCC1CCCCCC1NC(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C15H26N2O3S/c1-11-5-3-2-4-6-13(11)16-15(20)17-7-8-21-10-12(17)9-14(18)19/h11-13H,2-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyROTQHMKFNFRQBJ-UHFFFAOYSA-N
MW314.45 g/mol
LogP2.56
Rot. Bonds3

About 2-[4-[(2-methylcycloheptyl)carbamoyl]thiomorpholin-3-yl]acetic acid

2-[4-[(2-methylcycloheptyl)carbamoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66421388) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is 2-[4-[(2-methylcycloheptyl)carbamoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-methylcycloheptyl)carbamoyl]thiomorpholin-3-yl]acetic acid
PubChem CID66421388
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC Name2-[4-[(2-methylcycloheptyl)carbamoyl]thiomorpholin-3-yl]acetic acid
SMILESCC1CCCCCC1NC(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C15H26N2O3S/c1-11-5-3-2-4-6-13(11)16-15(20)17-7-8-21-10-12(17)9-14(18)19/h11-13H,2-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyROTQHMKFNFRQBJ-UHFFFAOYSA-N
XLogP2.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-methylcyclohexyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82905186
2-[4-[(2-methylcyclohexyl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid
CID 66443005
2-[4-(cyclohexanecarbonyl)thiomorpholin-3-yl]acetic acid
CID 66444455
2-[4-(2-cycloheptylacetyl)thiomorpholin-3-yl]acetic acid
CID 115909820
2-[4-(2-methylpyrrolidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66444343
2-[4-[(1-methylcyclopentyl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid
CID 66420191
2-[4-[2-(cyclohexylcarbamoylamino)acetyl]thiomorpholin-3-yl]acetic acid
CID 119210797
2-[4-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66420003
2-[4-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 79558482
2-[4-(azepane-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445684
2-[1-[(2-methyloxolan-3-yl)carbamoyl]piperidin-2-yl]acetic acid
CID 82728335
2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444189

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylcycloheptyl)carbamoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[(2-methylcycloheptyl)carbamoyl]thiomorpholin-3-yl]acetic acid (CID 66421388) is 2-[4-[(2-methylcycloheptyl)carbamoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2-methylcycloheptyl)carbamoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[(2-methylcycloheptyl)carbamoyl]thiomorpholin-3-yl]acetic acid is CC1CCCCCC1NC(=O)N1CCSCC1CC(=O)O.
What is the InChIKey of 2-[4-[(2-methylcycloheptyl)carbamoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is ROTQHMKFNFRQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3S/c1-11-5-3-2-4-6-13(11)16-15(20)17-7-8-21-10-12(17)9-14(18)19/h11-13H,2-10H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 2-[4-[(2-methylcycloheptyl)carbamoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[(2-methylcycloheptyl)carbamoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 314.45 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylcycloheptyl)carbamoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66421388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).