tert-butyl N-[1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate

C21H27N3O4 — CID 55972528

IUPACtert-butyl N-[1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)/C=C/c2ccc(OCC#N)cc2)CC1
InChIInChI=1S/C21H27N3O4/c1-21(2,3)28-20(26)23-17-10-13-24(14-11-17)19(25)9-6-16-4-7-18(8-5-16)27-15-12-22/h4-9,17H,10-11,13-15H2,1-3H3,(H,23,26)/b9-6+
InChIKeyVRONUAMEDHGZRB-RMKNXTFCSA-N
MW385.46 g/mol
LogP3.12
Rot. Bonds5

About tert-butyl N-[1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate (PubChem CID 55972528) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is tert-butyl N-[1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate
PubChem CID55972528
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Nametert-butyl N-[1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)/C=C/c2ccc(OCC#N)cc2)CC1
InChIInChI=1S/C21H27N3O4/c1-21(2,3)28-20(26)23-17-10-13-24(14-11-17)19(25)9-6-16-4-7-18(8-5-16)27-15-12-22/h4-9,17H,10-11,13-15H2,1-3H3,(H,23,26)/b9-6+
InChIKeyVRONUAMEDHGZRB-RMKNXTFCSA-N
XLogP3.12
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(E)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 75458959
methyl 1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidine-4-carboxylate
CID 78779940
tert-butyl N-[2-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate
CID 108916837
tert-butyl N-[1-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate
CID 55973426
tert-butyl N-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]carbamate
CID 55736349
2-[4-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile
CID 78768429
(E)-3-(4-prop-2-ynoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 170899876
2-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 55345641
N-[[1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43073293
ethyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]prop-2-enoate
CID 86674531
(E)-1-(4-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 82043241
tert-butyl N-[1-[2-(4-bromophenyl)acetyl]piperidin-4-yl]carbamate
CID 55868751

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate (CID 55972528) is tert-butyl N-[1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)/C=C/c2ccc(OCC#N)cc2)CC1.
What is the InChIKey of tert-butyl N-[1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate?
The InChIKey is VRONUAMEDHGZRB-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-21(2,3)28-20(26)23-17-10-13-24(14-11-17)19(25)9-6-16-4-7-18(8-5-16)27-15-12-22/h4-9,17H,10-11,13-15H2,1-3H3,(H,23,26)/b9-6+.
What are the key properties of tert-butyl N-[1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate has a molecular weight of 385.46 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 55972528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).