cis-(1R,2S)-2-(3-aminopropyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid

C16H19N3O2 — CID 53390690

IUPACcis-(1R,2S)-2-(3-aminopropyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid
SMILESNCCC[C@H]1C[C@]1(C(=O)O)c1cn(-c2ccccc2)cn1
InChIInChI=1S/C16H19N3O2/c17-8-4-5-12-9-16(12,15(20)21)14-10-19(11-18-14)13-6-2-1-3-7-13/h1-3,6-7,10-12H,4-5,8-9,17H2,(H,20,21)/t12-,16+/m0/s1
InChIKeyYKCVEFPDNCZBMZ-BLLLJJGKSA-N
MW285.35 g/mol
LogP1.95
Rot. Bonds6

About cis-(1R,2S)-2-(3-aminopropyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-(3-aminopropyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid (PubChem CID 53390690) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is cis-(1R,2S)-2-(3-aminopropyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-(3-aminopropyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid
PubChem CID53390690
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Namecis-(1R,2S)-2-(3-aminopropyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid
SMILESNCCC[C@H]1C[C@]1(C(=O)O)c1cn(-c2ccccc2)cn1
InChIInChI=1S/C16H19N3O2/c17-8-4-5-12-9-16(12,15(20)21)14-10-19(11-18-14)13-6-2-1-3-7-13/h1-3,6-7,10-12H,4-5,8-9,17H2,(H,20,21)/t12-,16+/m0/s1
InChIKeyYKCVEFPDNCZBMZ-BLLLJJGKSA-N
XLogP1.95
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(3-aminopropyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-(3-aminopropyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid (CID 53390690) is cis-(1R,2S)-2-(3-aminopropyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-(3-aminopropyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-(3-aminopropyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid is NCCC[C@H]1C[C@]1(C(=O)O)c1cn(-c2ccccc2)cn1.
What is the InChIKey of cis-(1R,2S)-2-(3-aminopropyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid?
The InChIKey is YKCVEFPDNCZBMZ-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H19N3O2/c17-8-4-5-12-9-16(12,15(20)21)14-10-19(11-18-14)13-6-2-1-3-7-13/h1-3,6-7,10-12H,4-5,8-9,17H2,(H,20,21)/t12-,16+/m0/s1.
What are the key properties of cis-(1R,2S)-2-(3-aminopropyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-(3-aminopropyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid has a molecular weight of 285.35 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(3-aminopropyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 53390690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).