ethyl (3S)-1-(4-bromo-2-nitrophenyl)piperidine-3-carboxylate

C14H17BrN2O4 — CID 133374384

IUPACethyl (3S)-1-(4-bromo-2-nitrophenyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2ccc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H17BrN2O4/c1-2-21-14(18)10-4-3-7-16(9-10)12-6-5-11(15)8-13(12)17(19)20/h5-6,8,10H,2-4,7,9H2,1H3/t10-/m0/s1
InChIKeyLWBJTZLAEQQXBB-JTQLQIEISA-N
MW357.20 g/mol
LogP3.14
Rot. Bonds4

About ethyl (3S)-1-(4-bromo-2-nitrophenyl)piperidine-3-carboxylate

ethyl (3S)-1-(4-bromo-2-nitrophenyl)piperidine-3-carboxylate (PubChem CID 133374384) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is ethyl (3S)-1-(4-bromo-2-nitrophenyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(4-bromo-2-nitrophenyl)piperidine-3-carboxylate
PubChem CID133374384
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Nameethyl (3S)-1-(4-bromo-2-nitrophenyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2ccc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H17BrN2O4/c1-2-21-14(18)10-4-3-7-16(9-10)12-6-5-11(15)8-13(12)17(19)20/h5-6,8,10H,2-4,7,9H2,1H3/t10-/m0/s1
InChIKeyLWBJTZLAEQQXBB-JTQLQIEISA-N
XLogP3.14
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 40649668
1-(4-bromo-2-nitrophenyl)piperidin-3-ol
CID 55362682
ethyl (3R)-1-(6-nitro-1,3-dioxo-2-phenylisoindol-5-yl)piperidine-3-carboxylate
CID 92697806
ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 62004724
ethyl 1-(4-nitro-2-pyridinyl)piperidine-3-carboxylate
CID 62006232
1-(4-bromo-2-nitrophenyl)-3-ethylpiperidin-4-amine
CID 81459176
3-[(4-bromobenzoyl)amino]-4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 95064070
1-[1-(4-bromo-2-nitrophenyl)pyrrolidin-3-yl]piperidine
CID 63175015
ethyl 1-(2,3,4-trifluorophenyl)piperidine-3-carboxylate
CID 82537647
4-(4-bromo-2-nitrophenyl)-2-ethyl-1-methylpiperazine
CID 63603728
[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-cyclopropylmethanone
CID 156648822
ethyl (3S)-1-[(2-nitrophenyl)methyl]piperidine-3-carboxylate
CID 81339233

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(4-bromo-2-nitrophenyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(4-bromo-2-nitrophenyl)piperidine-3-carboxylate (CID 133374384) is ethyl (3S)-1-(4-bromo-2-nitrophenyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(4-bromo-2-nitrophenyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(4-bromo-2-nitrophenyl)piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(c2ccc(Br)cc2[N+](=O)[O-])C1.
What is the InChIKey of ethyl (3S)-1-(4-bromo-2-nitrophenyl)piperidine-3-carboxylate?
The InChIKey is LWBJTZLAEQQXBB-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17BrN2O4/c1-2-21-14(18)10-4-3-7-16(9-10)12-6-5-11(15)8-13(12)17(19)20/h5-6,8,10H,2-4,7,9H2,1H3/t10-/m0/s1.
What are the key properties of ethyl (3S)-1-(4-bromo-2-nitrophenyl)piperidine-3-carboxylate?
ethyl (3S)-1-(4-bromo-2-nitrophenyl)piperidine-3-carboxylate has a molecular weight of 357.20 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(4-bromo-2-nitrophenyl)piperidine-3-carboxylate is sourced from PubChem (CID 133374384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).