ethyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]prop-2-enoate

C21H30N2O4 — CID 86674531

IUPACethyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(N2CCC(NC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H30N2O4/c1-5-26-19(24)11-8-16-6-9-18(10-7-16)23-14-12-17(13-15-23)22-20(25)27-21(2,3)4/h6-11,17H,5,12-15H2,1-4H3,(H,22,25)
InChIKeyKXXSIOSJDMBCAL-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.76
Rot. Bonds5

About ethyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]prop-2-enoate

ethyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]prop-2-enoate (PubChem CID 86674531) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is ethyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]prop-2-enoate
PubChem CID86674531
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Nameethyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(N2CCC(NC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H30N2O4/c1-5-26-19(24)11-8-16-6-9-18(10-7-16)23-14-12-17(13-15-23)22-20(25)27-21(2,3)4/h6-11,17H,5,12-15H2,1-4H3,(H,22,25)
InChIKeyKXXSIOSJDMBCAL-UHFFFAOYSA-N
XLogP3.76
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate
CID 66815552
ethyl 3-(4-morpholin-4-ylphenyl)prop-2-enoate
CID 134129593
tert-butyl N-[1-(4-formylphenyl)pyrrolidin-3-yl]carbamate
CID 91755325
tert-butyl N-[1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 44607634
tert-butyl N-[(3S)-1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 34178229
ethyl 3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate
CID 169480970
tert-butyl N-[1-(4-hydroxyphenyl)pyrrolidin-3-yl]carbamate
CID 142553553
tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
CID 178166297
ethyl (E)-3-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]phenyl]prop-2-enoate
CID 47040227
tert-butyl N-[1-[4-(5,6-dimethoxy-2-methylindol-1-yl)phenyl]piperidin-4-yl]carbamate
CID 142598196
tert-butyl N-[1-(4-amino-2-methylphenyl)piperidin-4-yl]carbamate
CID 142621531
tert-butyl N-[(3R)-1-(4-formylphenyl)piperidin-3-yl]carbamate
CID 124678829

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]prop-2-enoate (CID 86674531) is ethyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(N2CCC(NC(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of ethyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]prop-2-enoate?
The InChIKey is KXXSIOSJDMBCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-5-26-19(24)11-8-16-6-9-18(10-7-16)23-14-12-17(13-15-23)22-20(25)27-21(2,3)4/h6-11,17H,5,12-15H2,1-4H3,(H,22,25).
What are the key properties of ethyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]prop-2-enoate?
ethyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]prop-2-enoate has a molecular weight of 374.48 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 86674531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).