ethyl 3-[cyclopropyl-[[(1R,2R)-2-(difluoromethyl)cyclopropyl]methylsulfonyl]amino]propanoate

C13H21F2NO4S — CID 136588974

IUPACethyl 3-[cyclopropyl-[[(1R,2R)-2-(difluoromethyl)cyclopropyl]methylsulfonyl]amino]propanoate
SMILESCCOC(=O)CCN(C1CC1)S(=O)(=O)C[C@@H]1C[C@H]1C(F)F
InChIInChI=1S/C13H21F2NO4S/c1-2-20-12(17)5-6-16(10-3-4-10)21(18,19)8-9-7-11(9)13(14)15/h9-11,13H,2-8H2,1H3/t9-,11+/m0/s1
InChIKeyVXPRZCYXRMLLNU-GXSJLCMTSA-N
MW325.38 g/mol
LogP1.63
Rot. Bonds9

About ethyl 3-[cyclopropyl-[[(1R,2R)-2-(difluoromethyl)cyclopropyl]methylsulfonyl]amino]propanoate

ethyl 3-[cyclopropyl-[[(1R,2R)-2-(difluoromethyl)cyclopropyl]methylsulfonyl]amino]propanoate (PubChem CID 136588974) has the molecular formula C13H21F2NO4S and a molecular weight of 325.38 g/mol. Its IUPAC name is ethyl 3-[cyclopropyl-[[(1R,2R)-2-(difluoromethyl)cyclopropyl]methylsulfonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[cyclopropyl-[[(1R,2R)-2-(difluoromethyl)cyclopropyl]methylsulfonyl]amino]propanoate
PubChem CID136588974
Molecular FormulaC13H21F2NO4S
Molecular Weight325.38 g/mol
Exact Mass325.12
IUPAC Nameethyl 3-[cyclopropyl-[[(1R,2R)-2-(difluoromethyl)cyclopropyl]methylsulfonyl]amino]propanoate
SMILESCCOC(=O)CCN(C1CC1)S(=O)(=O)C[C@@H]1C[C@H]1C(F)F
InChIInChI=1S/C13H21F2NO4S/c1-2-20-12(17)5-6-16(10-3-4-10)21(18,19)8-9-7-11(9)13(14)15/h9-11,13H,2-8H2,1H3/t9-,11+/m0/s1
InChIKeyVXPRZCYXRMLLNU-GXSJLCMTSA-N
XLogP1.63
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[cyclopropyl-[[(1R,2R)-2-(difluoromethyl)cyclopropyl]methylsulfonyl]amino]propanoate?
The IUPAC name of ethyl 3-[cyclopropyl-[[(1R,2R)-2-(difluoromethyl)cyclopropyl]methylsulfonyl]amino]propanoate (CID 136588974) is ethyl 3-[cyclopropyl-[[(1R,2R)-2-(difluoromethyl)cyclopropyl]methylsulfonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[cyclopropyl-[[(1R,2R)-2-(difluoromethyl)cyclopropyl]methylsulfonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[cyclopropyl-[[(1R,2R)-2-(difluoromethyl)cyclopropyl]methylsulfonyl]amino]propanoate is CCOC(=O)CCN(C1CC1)S(=O)(=O)C[C@@H]1C[C@H]1C(F)F.
What is the InChIKey of ethyl 3-[cyclopropyl-[[(1R,2R)-2-(difluoromethyl)cyclopropyl]methylsulfonyl]amino]propanoate?
The InChIKey is VXPRZCYXRMLLNU-GXSJLCMTSA-N. The full InChI is InChI=1S/C13H21F2NO4S/c1-2-20-12(17)5-6-16(10-3-4-10)21(18,19)8-9-7-11(9)13(14)15/h9-11,13H,2-8H2,1H3/t9-,11+/m0/s1.
What are the key properties of ethyl 3-[cyclopropyl-[[(1R,2R)-2-(difluoromethyl)cyclopropyl]methylsulfonyl]amino]propanoate?
ethyl 3-[cyclopropyl-[[(1R,2R)-2-(difluoromethyl)cyclopropyl]methylsulfonyl]amino]propanoate has a molecular weight of 325.38 g/mol, XLogP of 1.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[cyclopropyl-[[(1R,2R)-2-(difluoromethyl)cyclopropyl]methylsulfonyl]amino]propanoate is sourced from PubChem (CID 136588974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).