tert-butyl 3-[[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]piperidine-1-carboxylate

C20H27N3O5 — CID 60621875

IUPACtert-butyl 3-[[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNC(=O)/C=C/c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C20H27N3O5/c1-20(2,3)28-19(25)22-12-6-7-15(14-22)13-21-18(24)11-10-16-8-4-5-9-17(16)23(26)27/h4-5,8-11,15H,6-7,12-14H2,1-3H3,(H,21,24)/b11-10+
InChIKeyDKSYDLSKCNXFIH-ZHACJKMWSA-N
MW389.45 g/mol
LogP3.37
Rot. Bonds5

About tert-butyl 3-[[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 3-[[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 60621875) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is tert-butyl 3-[[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]piperidine-1-carboxylate
PubChem CID60621875
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Nametert-butyl 3-[[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNC(=O)/C=C/c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C20H27N3O5/c1-20(2,3)28-19(25)22-12-6-7-15(14-22)13-21-18(24)11-10-16-8-4-5-9-17(16)23(26)27/h4-5,8-11,15H,6-7,12-14H2,1-3H3,(H,21,24)/b11-10+
InChIKeyDKSYDLSKCNXFIH-ZHACJKMWSA-N
XLogP3.37
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-[[(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 86318245
[(3S)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidin-3-yl]methylurea
CID 51726244
tert-butyl 3-[2-[3-(4-nitrophenyl)prop-2-enoylamino]ethyl]piperidine-1-carboxylate
CID 72689174
tert-butyl 3-[(3-fluoro-4-nitroanilino)methyl]piperidine-1-carboxylate
CID 113337644
tert-butyl 3-[(3-bromo-4-nitroanilino)methyl]piperidine-1-carboxylate
CID 113343346
tert-butyl (3R)-3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]piperidine-1-carboxylate
CID 134248212
tert-butyl 4-[(E)-2-(2-nitrophenyl)ethenyl]piperidine-1-carboxylate
CID 59686424
tert-butyl (3R)-3-[(2-nitro-4-sulfamoylanilino)methyl]piperidine-1-carboxylate
CID 124565254
tert-butyl (3S)-3-[[methyl-(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 97167307
tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate
CID 97056732
tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
CID 91756808
tert-butyl 3-[(2,6-dibromoanilino)methyl]piperidine-1-carboxylate
CID 107597491

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]piperidine-1-carboxylate (CID 60621875) is tert-butyl 3-[[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CNC(=O)/C=C/c2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of tert-butyl 3-[[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is DKSYDLSKCNXFIH-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-20(2,3)28-19(25)22-12-6-7-15(14-22)13-21-18(24)11-10-16-8-4-5-9-17(16)23(26)27/h4-5,8-11,15H,6-7,12-14H2,1-3H3,(H,21,24)/b11-10+.
What are the key properties of tert-butyl 3-[[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 60621875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).