prop-2-ynyl 5-(methylamino)-2-[(2R)-2-methylpiperidin-1-yl]benzoate

C17H22N2O2 — CID 100803716

IUPACprop-2-ynyl 5-(methylamino)-2-[(2R)-2-methylpiperidin-1-yl]benzoate
SMILESC#CCOC(=O)c1cc(NC)ccc1N1CCCC[C@H]1C
InChIInChI=1S/C17H22N2O2/c1-4-11-21-17(20)15-12-14(18-3)8-9-16(15)19-10-6-5-7-13(19)2/h1,8-9,12-13,18H,5-7,10-11H2,2-3H3/t13-/m1/s1
InChIKeyWRNYRBATVCYZFX-CYBMUJFWSA-N
MW286.38 g/mol
LogP2.90
Rot. Bonds4

About prop-2-ynyl 5-(methylamino)-2-[(2R)-2-methylpiperidin-1-yl]benzoate

prop-2-ynyl 5-(methylamino)-2-[(2R)-2-methylpiperidin-1-yl]benzoate (PubChem CID 100803716) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is prop-2-ynyl 5-(methylamino)-2-[(2R)-2-methylpiperidin-1-yl]benzoate.

Molecular Properties

Compound Nameprop-2-ynyl 5-(methylamino)-2-[(2R)-2-methylpiperidin-1-yl]benzoate
PubChem CID100803716
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Nameprop-2-ynyl 5-(methylamino)-2-[(2R)-2-methylpiperidin-1-yl]benzoate
SMILESC#CCOC(=O)c1cc(NC)ccc1N1CCCC[C@H]1C
InChIInChI=1S/C17H22N2O2/c1-4-11-21-17(20)15-12-14(18-3)8-9-16(15)19-10-6-5-7-13(19)2/h1,8-9,12-13,18H,5-7,10-11H2,2-3H3/t13-/m1/s1
InChIKeyWRNYRBATVCYZFX-CYBMUJFWSA-N
XLogP2.90
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 5-(methylamino)-2-(2-methylpiperidin-1-yl)benzoate
CID 91677253
3-chloro-N-methyl-4-(2-methylpiperidin-1-yl)aniline
CID 91677014
methyl 2-[(2S)-2-methylpiperidin-1-yl]-5-(1,2,4-triazol-4-yl)benzoate
CID 100803697
N-[3-amino-4-(2-methylpiperidin-1-yl)phenyl]-4-ethylbenzamide
CID 91676351
N-[3-amino-4-[(2S)-2-methylpiperidin-1-yl]phenyl]-2-methoxybenzamide
CID 100803336
2,3-difluoro-4-(2-methylazepan-1-yl)benzoic acid
CID 107935752
N-[3-amino-4-[(2S)-2-methylpiperidin-1-yl]phenyl]thiophene-2-carboxamide
CID 100803273
5-(methylamino)-2-pyrrolidin-1-ylbenzoic acid
CID 153184017
N-[3-amino-4-[(2S)-2-methylpiperidin-1-yl]phenyl]-4-ethoxybenzamide
CID 100803350
N-[3-amino-4-[(2R)-2-methylpiperidin-1-yl]phenyl]-2-iodobenzamide
CID 100803316
1-[2-(2-methylazepan-1-yl)phenyl]propan-1-one
CID 112677458
N-[5-amino-2-[(2R)-2-methylpiperidin-1-yl]phenyl]propanamide
CID 100803131

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 5-(methylamino)-2-[(2R)-2-methylpiperidin-1-yl]benzoate?
The IUPAC name of prop-2-ynyl 5-(methylamino)-2-[(2R)-2-methylpiperidin-1-yl]benzoate (CID 100803716) is prop-2-ynyl 5-(methylamino)-2-[(2R)-2-methylpiperidin-1-yl]benzoate.
What is the SMILES notation for prop-2-ynyl 5-(methylamino)-2-[(2R)-2-methylpiperidin-1-yl]benzoate?
The canonical SMILES for prop-2-ynyl 5-(methylamino)-2-[(2R)-2-methylpiperidin-1-yl]benzoate is C#CCOC(=O)c1cc(NC)ccc1N1CCCC[C@H]1C.
What is the InChIKey of prop-2-ynyl 5-(methylamino)-2-[(2R)-2-methylpiperidin-1-yl]benzoate?
The InChIKey is WRNYRBATVCYZFX-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-4-11-21-17(20)15-12-14(18-3)8-9-16(15)19-10-6-5-7-13(19)2/h1,8-9,12-13,18H,5-7,10-11H2,2-3H3/t13-/m1/s1.
What are the key properties of prop-2-ynyl 5-(methylamino)-2-[(2R)-2-methylpiperidin-1-yl]benzoate?
prop-2-ynyl 5-(methylamino)-2-[(2R)-2-methylpiperidin-1-yl]benzoate has a molecular weight of 286.38 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 5-(methylamino)-2-[(2R)-2-methylpiperidin-1-yl]benzoate is sourced from PubChem (CID 100803716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).