(1-methoxycarbonylcyclopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

C17H18N2O4 — CID 71481187

IUPAC(1-methoxycarbonylcyclopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESCOC(=O)C1(OC(=O)c2cncn2[C@H](C)c2ccccc2)CC1
InChIInChI=1S/C17H18N2O4/c1-12(13-6-4-3-5-7-13)19-11-18-10-14(19)15(20)23-17(8-9-17)16(21)22-2/h3-7,10-12H,8-9H2,1-2H3/t12-/m1/s1
InChIKeyDRAFVCKNYNQOKR-GFCCVEGCSA-N
MW314.34 g/mol
LogP2.35
Rot. Bonds5

About (1-methoxycarbonylcyclopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

(1-methoxycarbonylcyclopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (PubChem CID 71481187) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is (1-methoxycarbonylcyclopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Name(1-methoxycarbonylcyclopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
PubChem CID71481187
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name(1-methoxycarbonylcyclopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESCOC(=O)C1(OC(=O)c2cncn2[C@H](C)c2ccccc2)CC1
InChIInChI=1S/C17H18N2O4/c1-12(13-6-4-3-5-7-13)19-11-18-10-14(19)15(20)23-17(8-9-17)16(21)22-2/h3-7,10-12H,8-9H2,1-2H3/t12-/m1/s1
InChIKeyDRAFVCKNYNQOKR-GFCCVEGCSA-N
XLogP2.35
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-methoxycarbonylcyclopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The IUPAC name of (1-methoxycarbonylcyclopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (CID 71481187) is (1-methoxycarbonylcyclopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.
What is the SMILES notation for (1-methoxycarbonylcyclopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The canonical SMILES for (1-methoxycarbonylcyclopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is COC(=O)C1(OC(=O)c2cncn2[C@H](C)c2ccccc2)CC1.
What is the InChIKey of (1-methoxycarbonylcyclopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The InChIKey is DRAFVCKNYNQOKR-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-12(13-6-4-3-5-7-13)19-11-18-10-14(19)15(20)23-17(8-9-17)16(21)22-2/h3-7,10-12H,8-9H2,1-2H3/t12-/m1/s1.
What are the key properties of (1-methoxycarbonylcyclopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
(1-methoxycarbonylcyclopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate has a molecular weight of 314.34 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxycarbonylcyclopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is sourced from PubChem (CID 71481187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).