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

C21H34N2O2 — CID 166534879

IUPACethane;methyl 1-[2-[4-(azetidin-3-yl)phenyl]propan-2-yl]piperidine-4-carboxylate
SMILESCC.COC(=O)C1CCN(C(C)(C)c2ccc(C3CNC3)cc2)CC1
InChIInChI=1S/C19H28N2O2.C2H6/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;1-2/h4-7,15-16,20H,8-13H2,1-3H3;1-2H3
InChIKeyZRVBQUKSZNDVPW-UHFFFAOYSA-N
MW346.52 g/mol
LogP3.52
Rot. Bonds4

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

ethane;methyl 1-[2-[4-(azetidin-3-yl)phenyl]propan-2-yl]piperidine-4-carboxylate (PubChem CID 166534879) has the molecular formula C21H34N2O2 and a molecular weight of 346.52 g/mol. Its IUPAC name is ethane;methyl 1-[2-[4-(azetidin-3-yl)phenyl]propan-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethane;methyl 1-[2-[4-(azetidin-3-yl)phenyl]propan-2-yl]piperidine-4-carboxylate
PubChem CID166534879
Molecular FormulaC21H34N2O2
Molecular Weight346.52 g/mol
Exact Mass346.26
IUPAC Nameethane;methyl 1-[2-[4-(azetidin-3-yl)phenyl]propan-2-yl]piperidine-4-carboxylate
SMILESCC.COC(=O)C1CCN(C(C)(C)c2ccc(C3CNC3)cc2)CC1
InChIInChI=1S/C19H28N2O2.C2H6/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;1-2/h4-7,15-16,20H,8-13H2,1-3H3;1-2H3
InChIKeyZRVBQUKSZNDVPW-UHFFFAOYSA-N
XLogP3.52
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[2-[4-(azetidin-3-yl)phenyl]propan-2-yl]piperidine-4-carboxylate
CID 166534880
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 (3S,5R)-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 97053978

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 1-[2-[4-(azetidin-3-yl)phenyl]propan-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethane;methyl 1-[2-[4-(azetidin-3-yl)phenyl]propan-2-yl]piperidine-4-carboxylate (CID 166534879) is ethane;methyl 1-[2-[4-(azetidin-3-yl)phenyl]propan-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethane;methyl 1-[2-[4-(azetidin-3-yl)phenyl]propan-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethane;methyl 1-[2-[4-(azetidin-3-yl)phenyl]propan-2-yl]piperidine-4-carboxylate is CC.COC(=O)C1CCN(C(C)(C)c2ccc(C3CNC3)cc2)CC1.
What is the InChIKey of ethane;methyl 1-[2-[4-(azetidin-3-yl)phenyl]propan-2-yl]piperidine-4-carboxylate?
The InChIKey is ZRVBQUKSZNDVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2.C2H6/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;1-2/h4-7,15-16,20H,8-13H2,1-3H3;1-2H3.
What are the key properties of ethane;methyl 1-[2-[4-(azetidin-3-yl)phenyl]propan-2-yl]piperidine-4-carboxylate?
ethane;methyl 1-[2-[4-(azetidin-3-yl)phenyl]propan-2-yl]piperidine-4-carboxylate has a molecular weight of 346.52 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 1-[2-[4-(azetidin-3-yl)phenyl]propan-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 166534879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).