3-[[(1R,2R)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid

C18H21Cl2NO4 — CID 124702884

IUPAC3-[[(1R,2R)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)[C@@H]1C[C@H]1c1cc(Cl)cc(Cl)c1)C1CCOCC1
InChIInChI=1S/C18H21Cl2NO4/c19-12-7-11(8-13(20)9-12)15-10-16(15)18(24)21(4-1-17(22)23)14-2-5-25-6-3-14/h7-9,14-16H,1-6,10H2,(H,22,23)/t15-,16+/m0/s1
InChIKeyYDRBCKJQTOTTBG-JKSUJKDBSA-N
MW386.28 g/mol
LogP3.58
Rot. Bonds6

About 3-[[(1R,2R)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid

3-[[(1R,2R)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid (PubChem CID 124702884) has the molecular formula C18H21Cl2NO4 and a molecular weight of 386.28 g/mol. Its IUPAC name is 3-[[(1R,2R)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[(1R,2R)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid
PubChem CID124702884
Molecular FormulaC18H21Cl2NO4
Molecular Weight386.28 g/mol
Exact Mass385.08
IUPAC Name3-[[(1R,2R)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)[C@@H]1C[C@H]1c1cc(Cl)cc(Cl)c1)C1CCOCC1
InChIInChI=1S/C18H21Cl2NO4/c19-12-7-11(8-13(20)9-12)15-10-16(15)18(24)21(4-1-17(22)23)14-2-5-25-6-3-14/h7-9,14-16H,1-6,10H2,(H,22,23)/t15-,16+/m0/s1
InChIKeyYDRBCKJQTOTTBG-JKSUJKDBSA-N
XLogP3.58
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.28
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2R)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid?
The IUPAC name of 3-[[(1R,2R)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid (CID 124702884) is 3-[[(1R,2R)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[[(1R,2R)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[[(1R,2R)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid is O=C(O)CCN(C(=O)[C@@H]1C[C@H]1c1cc(Cl)cc(Cl)c1)C1CCOCC1.
What is the InChIKey of 3-[[(1R,2R)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid?
The InChIKey is YDRBCKJQTOTTBG-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H21Cl2NO4/c19-12-7-11(8-13(20)9-12)15-10-16(15)18(24)21(4-1-17(22)23)14-2-5-25-6-3-14/h7-9,14-16H,1-6,10H2,(H,22,23)/t15-,16+/m0/s1.
What are the key properties of 3-[[(1R,2R)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid?
3-[[(1R,2R)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid has a molecular weight of 386.28 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2R)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid is sourced from PubChem (CID 124702884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).