[(R)-carboxy-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]methyl]azanium chloride

C16H23ClN2O3 — CID 10853616

IUPAC[(R)-carboxy-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]methyl]azanium chloride
SMILESCCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1[C@@H]([NH3+])C(=O)O.[Cl-]
InChIInChI=1S/C16H22N2O3.ClH/c1-3-18(4-2)15(21)16(11-8-6-5-7-9-11)10-12(16)13(17)14(19)20;/h5-9,12-13H,3-4,10,17H2,1-2H3,(H,19,20);1H/t12-,13+,16+;/m0./s1
InChIKeyHMGINEKQQMSGTH-ROHNBLDBSA-N
MW326.82 g/mol
LogP-2.49
Rot. Bonds6

About [(R)-carboxy-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]methyl]azanium chloride

[(R)-carboxy-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]methyl]azanium chloride (PubChem CID 10853616) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is [(R)-carboxy-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]methyl]azanium chloride.

Molecular Properties

Compound Name[(R)-carboxy-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]methyl]azanium chloride
PubChem CID10853616
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Name[(R)-carboxy-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]methyl]azanium chloride
SMILESCCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1[C@@H]([NH3+])C(=O)O.[Cl-]
InChIInChI=1S/C16H22N2O3.ClH/c1-3-18(4-2)15(21)16(11-8-6-5-7-9-11)10-12(16)13(17)14(19)20;/h5-9,12-13H,3-4,10,17H2,1-2H3,(H,19,20);1H/t12-,13+,16+;/m0./s1
InChIKeyHMGINEKQQMSGTH-ROHNBLDBSA-N
XLogP-2.49
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 5-2.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(R)-carboxy-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]methyl]azanium chloride?
The IUPAC name of [(R)-carboxy-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]methyl]azanium chloride (CID 10853616) is [(R)-carboxy-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]methyl]azanium chloride.
What is the SMILES notation for [(R)-carboxy-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]methyl]azanium chloride?
The canonical SMILES for [(R)-carboxy-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]methyl]azanium chloride is CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1[C@@H]([NH3+])C(=O)O.[Cl-].
What is the InChIKey of [(R)-carboxy-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]methyl]azanium chloride?
The InChIKey is HMGINEKQQMSGTH-ROHNBLDBSA-N. The full InChI is InChI=1S/C16H22N2O3.ClH/c1-3-18(4-2)15(21)16(11-8-6-5-7-9-11)10-12(16)13(17)14(19)20;/h5-9,12-13H,3-4,10,17H2,1-2H3,(H,19,20);1H/t12-,13+,16+;/m0./s1.
What are the key properties of [(R)-carboxy-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]methyl]azanium chloride?
[(R)-carboxy-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]methyl]azanium chloride has a molecular weight of 326.82 g/mol, XLogP of -2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-carboxy-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]methyl]azanium chloride is sourced from PubChem (CID 10853616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).