methyl 4-[1-[[(2S)-4,4-dimethylpiperidine-2-carbonyl]amino]cyclopropyl]benzoate

C19H26N2O3 — CID 124645144

IUPACmethyl 4-[1-[[(2S)-4,4-dimethylpiperidine-2-carbonyl]amino]cyclopropyl]benzoate
SMILESCOC(=O)c1ccc(C2(NC(=O)[C@@H]3CC(C)(C)CCN3)CC2)cc1
InChIInChI=1S/C19H26N2O3/c1-18(2)10-11-20-15(12-18)16(22)21-19(8-9-19)14-6-4-13(5-7-14)17(23)24-3/h4-7,15,20H,8-12H2,1-3H3,(H,21,22)/t15-/m0/s1
InChIKeyZKBVBCADTLQGGK-HNNXBMFYSA-N
MW330.43 g/mol
LogP2.36
Rot. Bonds4

About methyl 4-[1-[[(2S)-4,4-dimethylpiperidine-2-carbonyl]amino]cyclopropyl]benzoate

methyl 4-[1-[[(2S)-4,4-dimethylpiperidine-2-carbonyl]amino]cyclopropyl]benzoate (PubChem CID 124645144) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is methyl 4-[1-[[(2S)-4,4-dimethylpiperidine-2-carbonyl]amino]cyclopropyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[[(2S)-4,4-dimethylpiperidine-2-carbonyl]amino]cyclopropyl]benzoate
PubChem CID124645144
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Namemethyl 4-[1-[[(2S)-4,4-dimethylpiperidine-2-carbonyl]amino]cyclopropyl]benzoate
SMILESCOC(=O)c1ccc(C2(NC(=O)[C@@H]3CC(C)(C)CCN3)CC2)cc1
InChIInChI=1S/C19H26N2O3/c1-18(2)10-11-20-15(12-18)16(22)21-19(8-9-19)14-6-4-13(5-7-14)17(23)24-3/h4-7,15,20H,8-12H2,1-3H3,(H,21,22)/t15-/m0/s1
InChIKeyZKBVBCADTLQGGK-HNNXBMFYSA-N
XLogP2.36
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[[(2S)-4,4-dimethylpiperidine-2-carbonyl]amino]cyclopropyl]benzoate?
The IUPAC name of methyl 4-[1-[[(2S)-4,4-dimethylpiperidine-2-carbonyl]amino]cyclopropyl]benzoate (CID 124645144) is methyl 4-[1-[[(2S)-4,4-dimethylpiperidine-2-carbonyl]amino]cyclopropyl]benzoate.
What is the SMILES notation for methyl 4-[1-[[(2S)-4,4-dimethylpiperidine-2-carbonyl]amino]cyclopropyl]benzoate?
The canonical SMILES for methyl 4-[1-[[(2S)-4,4-dimethylpiperidine-2-carbonyl]amino]cyclopropyl]benzoate is COC(=O)c1ccc(C2(NC(=O)[C@@H]3CC(C)(C)CCN3)CC2)cc1.
What is the InChIKey of methyl 4-[1-[[(2S)-4,4-dimethylpiperidine-2-carbonyl]amino]cyclopropyl]benzoate?
The InChIKey is ZKBVBCADTLQGGK-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-18(2)10-11-20-15(12-18)16(22)21-19(8-9-19)14-6-4-13(5-7-14)17(23)24-3/h4-7,15,20H,8-12H2,1-3H3,(H,21,22)/t15-/m0/s1.
What are the key properties of methyl 4-[1-[[(2S)-4,4-dimethylpiperidine-2-carbonyl]amino]cyclopropyl]benzoate?
methyl 4-[1-[[(2S)-4,4-dimethylpiperidine-2-carbonyl]amino]cyclopropyl]benzoate has a molecular weight of 330.43 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[[(2S)-4,4-dimethylpiperidine-2-carbonyl]amino]cyclopropyl]benzoate is sourced from PubChem (CID 124645144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).