ethyl 4-(3-chloro-2-methylpropanoyl)thiomorpholine-3-carboxylate

C11H18ClNO3S — CID 55110480

IUPACethyl 4-(3-chloro-2-methylpropanoyl)thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)C(C)CCl
InChIInChI=1S/C11H18ClNO3S/c1-3-16-11(15)9-7-17-5-4-13(9)10(14)8(2)6-12/h8-9H,3-7H2,1-2H3
InChIKeyRTJHSZSAJGMEFJ-UHFFFAOYSA-N
MW279.79 g/mol
LogP1.37
Rot. Bonds4

About ethyl 4-(3-chloro-2-methylpropanoyl)thiomorpholine-3-carboxylate

ethyl 4-(3-chloro-2-methylpropanoyl)thiomorpholine-3-carboxylate (PubChem CID 55110480) has the molecular formula C11H18ClNO3S and a molecular weight of 279.79 g/mol. Its IUPAC name is ethyl 4-(3-chloro-2-methylpropanoyl)thiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-chloro-2-methylpropanoyl)thiomorpholine-3-carboxylate
PubChem CID55110480
Molecular FormulaC11H18ClNO3S
Molecular Weight279.79 g/mol
Exact Mass279.07
IUPAC Nameethyl 4-(3-chloro-2-methylpropanoyl)thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)C(C)CCl
InChIInChI=1S/C11H18ClNO3S/c1-3-16-11(15)9-7-17-5-4-13(9)10(14)8(2)6-12/h8-9H,3-7H2,1-2H3
InChIKeyRTJHSZSAJGMEFJ-UHFFFAOYSA-N
XLogP1.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.79
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(2S,3S)-2-amino-3-methylpentanoyl]thiomorpholine-3-carboxylate
CID 61164847
ethyl 4-[2-(methylamino)propanoyl]thiomorpholine-3-carboxylate
CID 62637315
ethyl 4-(2-chloroacetyl)thiomorpholine-3-carboxylate
CID 60719108
ethyl 4-(2-amino-3,3-dimethylbutanoyl)thiomorpholine-3-carboxylate
CID 76895081
ethyl 4-[(2S)-2-amino-3,3-dimethylbutanoyl]thiomorpholine-3-carboxylate
CID 61165038
ethyl 4-acetylthiomorpholine-3-carboxylate
CID 60718017
ethyl 4-[(2S)-2-aminohexanoyl]thiomorpholine-3-carboxylate
CID 107144406
ethyl 4-(2-propan-2-yloxyacetyl)thiomorpholine-3-carboxylate
CID 112686997
ethyl 4-(2-ethoxyacetyl)thiomorpholine-3-carboxylate
CID 60737192
ethyl 4-(3-amino-2,2-dimethylpropanoyl)thiomorpholine-3-carboxylate
CID 115426380
ethyl 4-[(2R)-piperidine-2-carbonyl]thiomorpholine-3-carboxylate
CID 104913277
ethyl 4-(2-aminocyclohexanecarbonyl)thiomorpholine-3-carboxylate
CID 64824562

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chloro-2-methylpropanoyl)thiomorpholine-3-carboxylate?
The IUPAC name of ethyl 4-(3-chloro-2-methylpropanoyl)thiomorpholine-3-carboxylate (CID 55110480) is ethyl 4-(3-chloro-2-methylpropanoyl)thiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-chloro-2-methylpropanoyl)thiomorpholine-3-carboxylate?
The canonical SMILES for ethyl 4-(3-chloro-2-methylpropanoyl)thiomorpholine-3-carboxylate is CCOC(=O)C1CSCCN1C(=O)C(C)CCl.
What is the InChIKey of ethyl 4-(3-chloro-2-methylpropanoyl)thiomorpholine-3-carboxylate?
The InChIKey is RTJHSZSAJGMEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClNO3S/c1-3-16-11(15)9-7-17-5-4-13(9)10(14)8(2)6-12/h8-9H,3-7H2,1-2H3.
What are the key properties of ethyl 4-(3-chloro-2-methylpropanoyl)thiomorpholine-3-carboxylate?
ethyl 4-(3-chloro-2-methylpropanoyl)thiomorpholine-3-carboxylate has a molecular weight of 279.79 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chloro-2-methylpropanoyl)thiomorpholine-3-carboxylate is sourced from PubChem (CID 55110480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).