tert-butyl N-[1-(3-methoxy-4-prop-2-enoxybenzoyl)piperidin-4-yl]carbamate

C21H30N2O5 — CID 55736625

IUPACtert-butyl N-[1-(3-methoxy-4-prop-2-enoxybenzoyl)piperidin-4-yl]carbamate
SMILESC=CCOc1ccc(C(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)cc1OC
InChIInChI=1S/C21H30N2O5/c1-6-13-27-17-8-7-15(14-18(17)26-5)19(24)23-11-9-16(10-12-23)22-20(25)28-21(2,3)4/h6-8,14,16H,1,9-13H2,2-5H3,(H,22,25)
InChIKeyGFHJJNYHCXFAPT-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.39
Rot. Bonds6

About tert-butyl N-[1-(3-methoxy-4-prop-2-enoxybenzoyl)piperidin-4-yl]carbamate

tert-butyl N-[1-(3-methoxy-4-prop-2-enoxybenzoyl)piperidin-4-yl]carbamate (PubChem CID 55736625) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is tert-butyl N-[1-(3-methoxy-4-prop-2-enoxybenzoyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-methoxy-4-prop-2-enoxybenzoyl)piperidin-4-yl]carbamate
PubChem CID55736625
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Nametert-butyl N-[1-(3-methoxy-4-prop-2-enoxybenzoyl)piperidin-4-yl]carbamate
SMILESC=CCOc1ccc(C(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)cc1OC
InChIInChI=1S/C21H30N2O5/c1-6-13-27-17-8-7-15(14-18(17)26-5)19(24)23-11-9-16(10-12-23)22-20(25)28-21(2,3)4/h6-8,14,16H,1,9-13H2,2-5H3,(H,22,25)
InChIKeyGFHJJNYHCXFAPT-UHFFFAOYSA-N
XLogP3.39
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]carbamate
CID 55736285
N-[1-(furan-3-carbonyl)piperidin-4-yl]-3-methoxy-4-prop-2-enoxybenzamide
CID 31398496
(3-methoxy-4-prop-2-enoxyphenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119492614
tert-butyl N-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771208
tert-butyl N-[1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)piperidin-4-yl]carbamate
CID 55736788
[1-(3-methoxy-4-prop-2-enoxybenzoyl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 55950584
3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]benzoic acid
CID 53256165
tert-butyl N-[1-[2-(3-ethenyl-4-methoxyphenyl)acetyl]piperidin-4-yl]carbamate
CID 176516177
(3,4-dimethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 60818753
(E)-N-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-4-methylpent-2-enamide
CID 108935721
tert-butyl N-[1-(3-iodobenzoyl)piperidin-4-yl]carbamate
CID 55868992
tert-butyl N-[1-(2-bromo-6-methoxybenzoyl)piperidin-4-yl]carbamate
CID 171934603

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-methoxy-4-prop-2-enoxybenzoyl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-methoxy-4-prop-2-enoxybenzoyl)piperidin-4-yl]carbamate (CID 55736625) is tert-butyl N-[1-(3-methoxy-4-prop-2-enoxybenzoyl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-methoxy-4-prop-2-enoxybenzoyl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-methoxy-4-prop-2-enoxybenzoyl)piperidin-4-yl]carbamate is C=CCOc1ccc(C(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)cc1OC.
What is the InChIKey of tert-butyl N-[1-(3-methoxy-4-prop-2-enoxybenzoyl)piperidin-4-yl]carbamate?
The InChIKey is GFHJJNYHCXFAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-6-13-27-17-8-7-15(14-18(17)26-5)19(24)23-11-9-16(10-12-23)22-20(25)28-21(2,3)4/h6-8,14,16H,1,9-13H2,2-5H3,(H,22,25).
What are the key properties of tert-butyl N-[1-(3-methoxy-4-prop-2-enoxybenzoyl)piperidin-4-yl]carbamate?
tert-butyl N-[1-(3-methoxy-4-prop-2-enoxybenzoyl)piperidin-4-yl]carbamate has a molecular weight of 390.48 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-methoxy-4-prop-2-enoxybenzoyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 55736625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).