tert-butyl N-[2-[4-[(2-tert-butylphenyl)methyl]piperidin-1-yl]prop-2-enoylamino]carbamate

C24H37N3O3 — CID 126490699

IUPACtert-butyl N-[2-[4-[(2-tert-butylphenyl)methyl]piperidin-1-yl]prop-2-enoylamino]carbamate
SMILESC=C(C(=O)NNC(=O)OC(C)(C)C)N1CCC(Cc2ccccc2C(C)(C)C)CC1
InChIInChI=1S/C24H37N3O3/c1-17(21(28)25-26-22(29)30-24(5,6)7)27-14-12-18(13-15-27)16-19-10-8-9-11-20(19)23(2,3)4/h8-11,18H,1,12-16H2,2-7H3,(H,25,28)(H,26,29)
InChIKeyAXCBFAQOJVWEBH-UHFFFAOYSA-N
MW415.58 g/mol
LogP4.31
Rot. Bonds4

About tert-butyl N-[2-[4-[(2-tert-butylphenyl)methyl]piperidin-1-yl]prop-2-enoylamino]carbamate

tert-butyl N-[2-[4-[(2-tert-butylphenyl)methyl]piperidin-1-yl]prop-2-enoylamino]carbamate (PubChem CID 126490699) has the molecular formula C24H37N3O3 and a molecular weight of 415.58 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[(2-tert-butylphenyl)methyl]piperidin-1-yl]prop-2-enoylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[(2-tert-butylphenyl)methyl]piperidin-1-yl]prop-2-enoylamino]carbamate
PubChem CID126490699
Molecular FormulaC24H37N3O3
Molecular Weight415.58 g/mol
Exact Mass415.28
IUPAC Nametert-butyl N-[2-[4-[(2-tert-butylphenyl)methyl]piperidin-1-yl]prop-2-enoylamino]carbamate
SMILESC=C(C(=O)NNC(=O)OC(C)(C)C)N1CCC(Cc2ccccc2C(C)(C)C)CC1
InChIInChI=1S/C24H37N3O3/c1-17(21(28)25-26-22(29)30-24(5,6)7)27-14-12-18(13-15-27)16-19-10-8-9-11-20(19)23(2,3)4/h8-11,18H,1,12-16H2,2-7H3,(H,25,28)(H,26,29)
InChIKeyAXCBFAQOJVWEBH-UHFFFAOYSA-N
XLogP4.31
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxopropanoyl]amino]carbamate
CID 126490697
tert-butyl N-[4-[[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]amino]phenyl]carbamate
CID 69100254
[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]phenyl]boronic acid
CID 67451416
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrrolidine-1-carboxylate
CID 118431252
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825
tert-butyl N-[3-[[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919451
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14281310
4-benzyl-N-(2-tert-butylphenyl)piperidine-1-carboxamide
CID 3455496
tert-butyl N-[3-oxo-3-[4-[[[2-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]propyl]carbamate
CID 108919362
tert-butyl N-[2-[[N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111978652
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid
CID 45073913
tert-butyl 4-[2-(2-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 134385677

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[(2-tert-butylphenyl)methyl]piperidin-1-yl]prop-2-enoylamino]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[(2-tert-butylphenyl)methyl]piperidin-1-yl]prop-2-enoylamino]carbamate (CID 126490699) is tert-butyl N-[2-[4-[(2-tert-butylphenyl)methyl]piperidin-1-yl]prop-2-enoylamino]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[(2-tert-butylphenyl)methyl]piperidin-1-yl]prop-2-enoylamino]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[(2-tert-butylphenyl)methyl]piperidin-1-yl]prop-2-enoylamino]carbamate is C=C(C(=O)NNC(=O)OC(C)(C)C)N1CCC(Cc2ccccc2C(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[2-[4-[(2-tert-butylphenyl)methyl]piperidin-1-yl]prop-2-enoylamino]carbamate?
The InChIKey is AXCBFAQOJVWEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O3/c1-17(21(28)25-26-22(29)30-24(5,6)7)27-14-12-18(13-15-27)16-19-10-8-9-11-20(19)23(2,3)4/h8-11,18H,1,12-16H2,2-7H3,(H,25,28)(H,26,29).
What are the key properties of tert-butyl N-[2-[4-[(2-tert-butylphenyl)methyl]piperidin-1-yl]prop-2-enoylamino]carbamate?
tert-butyl N-[2-[4-[(2-tert-butylphenyl)methyl]piperidin-1-yl]prop-2-enoylamino]carbamate has a molecular weight of 415.58 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[(2-tert-butylphenyl)methyl]piperidin-1-yl]prop-2-enoylamino]carbamate is sourced from PubChem (CID 126490699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).