methyl 3-[(1S)-4-hydroxy-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]imidazole-4-carboxylate

C17H20N2O3 — CID 143701798

IUPACmethyl 3-[(1S)-4-hydroxy-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]imidazole-4-carboxylate
SMILESCOC(=O)c1cncn1[C@@H]1c2ccccc2C(O)CC1(C)C
InChIInChI=1S/C17H20N2O3/c1-17(2)8-14(20)11-6-4-5-7-12(11)15(17)19-10-18-9-13(19)16(21)22-3/h4-7,9-10,14-15,20H,8H2,1-3H3/t14?,15-/m1/s1
InChIKeyBKOUHUPFDZXNBJ-YSSOQSIOSA-N
MW300.36 g/mol
LogP2.72
Rot. Bonds2

About methyl 3-[(1S)-4-hydroxy-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]imidazole-4-carboxylate

methyl 3-[(1S)-4-hydroxy-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]imidazole-4-carboxylate (PubChem CID 143701798) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is methyl 3-[(1S)-4-hydroxy-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1S)-4-hydroxy-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]imidazole-4-carboxylate
PubChem CID143701798
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Namemethyl 3-[(1S)-4-hydroxy-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]imidazole-4-carboxylate
SMILESCOC(=O)c1cncn1[C@@H]1c2ccccc2C(O)CC1(C)C
InChIInChI=1S/C17H20N2O3/c1-17(2)8-14(20)11-6-4-5-7-12(11)15(17)19-10-18-9-13(19)16(21)22-3/h4-7,9-10,14-15,20H,8H2,1-3H3/t14?,15-/m1/s1
InChIKeyBKOUHUPFDZXNBJ-YSSOQSIOSA-N
XLogP2.72
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S)-4-hydroxy-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]imidazole-4-carboxylate?
The IUPAC name of methyl 3-[(1S)-4-hydroxy-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]imidazole-4-carboxylate (CID 143701798) is methyl 3-[(1S)-4-hydroxy-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]imidazole-4-carboxylate.
What is the SMILES notation for methyl 3-[(1S)-4-hydroxy-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]imidazole-4-carboxylate?
The canonical SMILES for methyl 3-[(1S)-4-hydroxy-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]imidazole-4-carboxylate is COC(=O)c1cncn1[C@@H]1c2ccccc2C(O)CC1(C)C.
What is the InChIKey of methyl 3-[(1S)-4-hydroxy-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]imidazole-4-carboxylate?
The InChIKey is BKOUHUPFDZXNBJ-YSSOQSIOSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-17(2)8-14(20)11-6-4-5-7-12(11)15(17)19-10-18-9-13(19)16(21)22-3/h4-7,9-10,14-15,20H,8H2,1-3H3/t14?,15-/m1/s1.
What are the key properties of methyl 3-[(1S)-4-hydroxy-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]imidazole-4-carboxylate?
methyl 3-[(1S)-4-hydroxy-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]imidazole-4-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S)-4-hydroxy-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]imidazole-4-carboxylate is sourced from PubChem (CID 143701798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).