methyl 1-[2-[4-(azetidin-3-yl)phenyl]propan-2-yl]piperidine-4-carboxylate

C19H28N2O2 — CID 166534880

IUPACmethyl 1-[2-[4-(azetidin-3-yl)phenyl]propan-2-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(C)(C)c2ccc(C3CNC3)cc2)CC1
InChIInChI=1S/C19H28N2O2/c1-19(2,21-10-8-15(9-11-21)18(22)23-3)17-6-4-14(5-7-17)16-12-20-13-16/h4-7,15-16,20H,8-13H2,1-3H3
InChIKeyKFXLPNXBWIYINS-UHFFFAOYSA-N
MW316.44 g/mol
LogP2.49
Rot. Bonds4

About methyl 1-[2-[4-(azetidin-3-yl)phenyl]propan-2-yl]piperidine-4-carboxylate

methyl 1-[2-[4-(azetidin-3-yl)phenyl]propan-2-yl]piperidine-4-carboxylate (PubChem CID 166534880) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is methyl 1-[2-[4-(azetidin-3-yl)phenyl]propan-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[4-(azetidin-3-yl)phenyl]propan-2-yl]piperidine-4-carboxylate
PubChem CID166534880
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Namemethyl 1-[2-[4-(azetidin-3-yl)phenyl]propan-2-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(C)(C)c2ccc(C3CNC3)cc2)CC1
InChIInChI=1S/C19H28N2O2/c1-19(2,21-10-8-15(9-11-21)18(22)23-3)17-6-4-14(5-7-17)16-12-20-13-16/h4-7,15-16,20H,8-13H2,1-3H3
InChIKeyKFXLPNXBWIYINS-UHFFFAOYSA-N
XLogP2.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;methyl 1-[2-[4-(azetidin-3-yl)phenyl]propan-2-yl]piperidine-4-carboxylate
CID 166534879
methyl 1-[2-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]propan-2-yl]piperidine-4-carboxylate
CID 166534830
methyl (3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]piperidine-3-carboxylate
CID 155905301
methyl 5-phenylpiperidine-3-carboxylate;hydrochloride
CID 91798805
methyl 1-[2-(4-tert-butylphenyl)sulfanylacetyl]piperidine-4-carboxylate
CID 78764482
methyl 4-[(4-piperidin-4-ylbenzoyl)amino]cyclohexane-1-carboxylate
CID 67844920
methyl 1-[2-(4-tert-butylanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 8742171
methyl 1-(2-methyl-2-piperazin-1-ylpropanoyl)piperidine-4-carboxylate
CID 80547378
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexane-1-carboxylate
CID 177318406
methyl (2S,5S)-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate
CID 96530381
methyl (2R,5R)-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate
CID 96530379
methyl 1-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperidine-4-carboxylate
CID 84603993

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[4-(azetidin-3-yl)phenyl]propan-2-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[4-(azetidin-3-yl)phenyl]propan-2-yl]piperidine-4-carboxylate (CID 166534880) is methyl 1-[2-[4-(azetidin-3-yl)phenyl]propan-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[4-(azetidin-3-yl)phenyl]propan-2-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[4-(azetidin-3-yl)phenyl]propan-2-yl]piperidine-4-carboxylate is COC(=O)C1CCN(C(C)(C)c2ccc(C3CNC3)cc2)CC1.
What is the InChIKey of methyl 1-[2-[4-(azetidin-3-yl)phenyl]propan-2-yl]piperidine-4-carboxylate?
The InChIKey is KFXLPNXBWIYINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-19(2,21-10-8-15(9-11-21)18(22)23-3)17-6-4-14(5-7-17)16-12-20-13-16/h4-7,15-16,20H,8-13H2,1-3H3.
What are the key properties of methyl 1-[2-[4-(azetidin-3-yl)phenyl]propan-2-yl]piperidine-4-carboxylate?
methyl 1-[2-[4-(azetidin-3-yl)phenyl]propan-2-yl]piperidine-4-carboxylate has a molecular weight of 316.44 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[4-(azetidin-3-yl)phenyl]propan-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 166534880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).