ethyl N-[(3R)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-3-yl]carbamate

C17H21N3O5 — CID 94140903

IUPACethyl N-[(3R)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-3-yl]carbamate
SMILESCCOC(=O)N[C@@H]1CCCN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C17H21N3O5/c1-2-25-17(22)18-14-6-4-10-19(12-14)16(21)9-8-13-5-3-7-15(11-13)20(23)24/h3,5,7-9,11,14H,2,4,6,10,12H2,1H3,(H,18,22)/b9-8+/t14-/m1/s1
InChIKeyYKZVZDQKNBFAHZ-MYSGNRETSA-N
MW347.37 g/mol
LogP2.35
Rot. Bonds5

About ethyl N-[(3R)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-3-yl]carbamate

ethyl N-[(3R)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-3-yl]carbamate (PubChem CID 94140903) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is ethyl N-[(3R)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(3R)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-3-yl]carbamate
PubChem CID94140903
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Nameethyl N-[(3R)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-3-yl]carbamate
SMILESCCOC(=O)N[C@@H]1CCCN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C17H21N3O5/c1-2-25-17(22)18-14-6-4-10-19(12-14)16(21)9-8-13-5-3-7-15(11-13)20(23)24/h3,5,7-9,11,14H,2,4,6,10,12H2,1H3,(H,18,22)/b9-8+/t14-/m1/s1
InChIKeyYKZVZDQKNBFAHZ-MYSGNRETSA-N
XLogP2.35
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.35
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'}

Analyze ethyl N-[(3R)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[3-(3-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 879588
(Z)-3-(3-nitrophenyl)-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one
CID 98513021
1-[3-(methylamino)piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 76946195
3-(3-nitrophenyl)-1-(3-phenylselanylpiperidin-1-yl)prop-2-en-1-one
CID 175757597
N-[1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperidin-3-yl]propanamide
CID 51101463
4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperazine-1-carboxamide
CID 141126730
ethyl 4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]thiomorpholine-3-carboxylate
CID 18146571
(E)-1-(4-methylpiperazin-4-ium-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7040099
N-[1-[3-(3-nitrophenyl)prop-2-enoyl]-6-(trifluoromethyl)piperidin-3-yl]acetamide
CID 126801268
1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682150
(E)-1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682151
(E)-N-(1-methylpiperidin-4-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 98271556

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3R)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-3-yl]carbamate?
The IUPAC name of ethyl N-[(3R)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-3-yl]carbamate (CID 94140903) is ethyl N-[(3R)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-3-yl]carbamate.
What is the SMILES notation for ethyl N-[(3R)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-3-yl]carbamate?
The canonical SMILES for ethyl N-[(3R)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-3-yl]carbamate is CCOC(=O)N[C@@H]1CCCN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of ethyl N-[(3R)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-3-yl]carbamate?
The InChIKey is YKZVZDQKNBFAHZ-MYSGNRETSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-2-25-17(22)18-14-6-4-10-19(12-14)16(21)9-8-13-5-3-7-15(11-13)20(23)24/h3,5,7-9,11,14H,2,4,6,10,12H2,1H3,(H,18,22)/b9-8+/t14-/m1/s1.
What are the key properties of ethyl N-[(3R)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-3-yl]carbamate?
ethyl N-[(3R)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-3-yl]carbamate has a molecular weight of 347.37 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(3R)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 94140903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).