methyl (2S,3S,4R)-4-anilino-2-cyclopropyl-1,2,3,4-tetrahydroquinoline-3-carboxylate

C20H22N2O2 — CID 90428800

IUPACmethyl (2S,3S,4R)-4-anilino-2-cyclopropyl-1,2,3,4-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](Nc2ccccc2)c2ccccc2N[C@H]1C1CC1
InChIInChI=1S/C20H22N2O2/c1-24-20(23)17-18(13-11-12-13)22-16-10-6-5-9-15(16)19(17)21-14-7-3-2-4-8-14/h2-10,13,17-19,21-22H,11-12H2,1H3/t17-,18-,19-/m0/s1
InChIKeyIDBOJZLDWGQYPL-FHWLQOOXSA-N
MW322.41 g/mol
LogP3.83
Rot. Bonds4

About methyl (2S,3S,4R)-4-anilino-2-cyclopropyl-1,2,3,4-tetrahydroquinoline-3-carboxylate

methyl (2S,3S,4R)-4-anilino-2-cyclopropyl-1,2,3,4-tetrahydroquinoline-3-carboxylate (PubChem CID 90428800) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is methyl (2S,3S,4R)-4-anilino-2-cyclopropyl-1,2,3,4-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4R)-4-anilino-2-cyclopropyl-1,2,3,4-tetrahydroquinoline-3-carboxylate
PubChem CID90428800
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Namemethyl (2S,3S,4R)-4-anilino-2-cyclopropyl-1,2,3,4-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](Nc2ccccc2)c2ccccc2N[C@H]1C1CC1
InChIInChI=1S/C20H22N2O2/c1-24-20(23)17-18(13-11-12-13)22-16-10-6-5-9-15(16)19(17)21-14-7-3-2-4-8-14/h2-10,13,17-19,21-22H,11-12H2,1H3/t17-,18-,19-/m0/s1
InChIKeyIDBOJZLDWGQYPL-FHWLQOOXSA-N
XLogP3.83
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R)-4-anilino-2-cyclopropyl-1,2,3,4-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl (2S,3S,4R)-4-anilino-2-cyclopropyl-1,2,3,4-tetrahydroquinoline-3-carboxylate (CID 90428800) is methyl (2S,3S,4R)-4-anilino-2-cyclopropyl-1,2,3,4-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl (2S,3S,4R)-4-anilino-2-cyclopropyl-1,2,3,4-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl (2S,3S,4R)-4-anilino-2-cyclopropyl-1,2,3,4-tetrahydroquinoline-3-carboxylate is COC(=O)[C@@H]1[C@@H](Nc2ccccc2)c2ccccc2N[C@H]1C1CC1.
What is the InChIKey of methyl (2S,3S,4R)-4-anilino-2-cyclopropyl-1,2,3,4-tetrahydroquinoline-3-carboxylate?
The InChIKey is IDBOJZLDWGQYPL-FHWLQOOXSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-24-20(23)17-18(13-11-12-13)22-16-10-6-5-9-15(16)19(17)21-14-7-3-2-4-8-14/h2-10,13,17-19,21-22H,11-12H2,1H3/t17-,18-,19-/m0/s1.
What are the key properties of methyl (2S,3S,4R)-4-anilino-2-cyclopropyl-1,2,3,4-tetrahydroquinoline-3-carboxylate?
methyl (2S,3S,4R)-4-anilino-2-cyclopropyl-1,2,3,4-tetrahydroquinoline-3-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4R)-4-anilino-2-cyclopropyl-1,2,3,4-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 90428800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).