cis-(1R,2S)-2-(3-aminopropyl)-1-[1-(4-methoxyphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid

C17H21N3O3 — CID 71184043

IUPACcis-(1R,2S)-2-(3-aminopropyl)-1-[1-(4-methoxyphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(-n2cnc([C@@]3(C(=O)O)C[C@@H]3CCCN)c2)cc1
InChIInChI=1S/C17H21N3O3/c1-23-14-6-4-13(5-7-14)20-10-15(19-11-20)17(16(21)22)9-12(17)3-2-8-18/h4-7,10-12H,2-3,8-9,18H2,1H3,(H,21,22)/t12-,17+/m0/s1
InChIKeyATZJFMTWPJTHHB-YVEFUNNKSA-N
MW315.37 g/mol
LogP1.96
Rot. Bonds7

About cis-(1R,2S)-2-(3-aminopropyl)-1-[1-(4-methoxyphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-(3-aminopropyl)-1-[1-(4-methoxyphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid (PubChem CID 71184043) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is cis-(1R,2S)-2-(3-aminopropyl)-1-[1-(4-methoxyphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-(3-aminopropyl)-1-[1-(4-methoxyphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid
PubChem CID71184043
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Namecis-(1R,2S)-2-(3-aminopropyl)-1-[1-(4-methoxyphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(-n2cnc([C@@]3(C(=O)O)C[C@@H]3CCCN)c2)cc1
InChIInChI=1S/C17H21N3O3/c1-23-14-6-4-13(5-7-14)20-10-15(19-11-20)17(16(21)22)9-12(17)3-2-8-18/h4-7,10-12H,2-3,8-9,18H2,1H3,(H,21,22)/t12-,17+/m0/s1
InChIKeyATZJFMTWPJTHHB-YVEFUNNKSA-N
XLogP1.96
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1R,2S)-2-(3-aminopropyl)-1-(1-pyridin-4-ylimidazol-4-yl)cyclopropane-1-carboxylic acid;hydrochloride
CID 71184123
cis-ethyl (1S,2R)-2-(3-aminopropyl)-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate
CID 71203333
cis-ethyl (1R,2S)-2-(3-aminopropyl)-1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylate;hydrochloride
CID 141310794
carbonic acid;3-[2-[1-(4-methoxyphenyl)imidazol-4-yl]cyclopropyl]propan-1-amine
CID 122553058
2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-phenoxyphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid
CID 71183850
cis-(1S,2R)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid
CID 71183602
cis-(1R,2S)-2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-fluorophenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid
CID 71183859
(2S)-2-(3-aminopropyl)-1-[1-(3,3-dimethylbutyl)imidazol-4-yl]cyclopropane-1-carboxylic acid
CID 71202590
cis-methyl (1R,2S)-2-(2-cyanoethyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate
CID 71202519
(2S)-2-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid
CID 122553003
3-[1-(4-methoxyphenyl)imidazol-4-yl]propanoic acid
CID 82479273
3-[2-[1-(1-benzofuran-5-yl)imidazol-4-yl]cyclopropyl]propan-1-amine;carbonic acid
CID 122552990

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(3-aminopropyl)-1-[1-(4-methoxyphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-(3-aminopropyl)-1-[1-(4-methoxyphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid (CID 71184043) is cis-(1R,2S)-2-(3-aminopropyl)-1-[1-(4-methoxyphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-(3-aminopropyl)-1-[1-(4-methoxyphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-(3-aminopropyl)-1-[1-(4-methoxyphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid is COc1ccc(-n2cnc([C@@]3(C(=O)O)C[C@@H]3CCCN)c2)cc1.
What is the InChIKey of cis-(1R,2S)-2-(3-aminopropyl)-1-[1-(4-methoxyphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid?
The InChIKey is ATZJFMTWPJTHHB-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-23-14-6-4-13(5-7-14)20-10-15(19-11-20)17(16(21)22)9-12(17)3-2-8-18/h4-7,10-12H,2-3,8-9,18H2,1H3,(H,21,22)/t12-,17+/m0/s1.
What are the key properties of cis-(1R,2S)-2-(3-aminopropyl)-1-[1-(4-methoxyphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-(3-aminopropyl)-1-[1-(4-methoxyphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(3-aminopropyl)-1-[1-(4-methoxyphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71184043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).