(1R,3S)-3-ethoxy-N-(4-nitrophenyl)spiro[3.4]octan-1-amine

C16H22N2O3 — CID 97044550

IUPAC(1R,3S)-3-ethoxy-N-(4-nitrophenyl)spiro[3.4]octan-1-amine
SMILESCCO[C@H]1C[C@@H](Nc2ccc([N+](=O)[O-])cc2)C12CCCC2
InChIInChI=1S/C16H22N2O3/c1-2-21-15-11-14(16(15)9-3-4-10-16)17-12-5-7-13(8-6-12)18(19)20/h5-8,14-15,17H,2-4,9-11H2,1H3/t14-,15+/m1/s1
InChIKeyJHWZYBWDJWHVPE-CABCVRRESA-N
MW290.36 g/mol
LogP3.74
Rot. Bonds5

About (1R,3S)-3-ethoxy-N-(4-nitrophenyl)spiro[3.4]octan-1-amine

(1R,3S)-3-ethoxy-N-(4-nitrophenyl)spiro[3.4]octan-1-amine (PubChem CID 97044550) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (1R,3S)-3-ethoxy-N-(4-nitrophenyl)spiro[3.4]octan-1-amine.

Molecular Properties

Compound Name(1R,3S)-3-ethoxy-N-(4-nitrophenyl)spiro[3.4]octan-1-amine
PubChem CID97044550
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(1R,3S)-3-ethoxy-N-(4-nitrophenyl)spiro[3.4]octan-1-amine
SMILESCCO[C@H]1C[C@@H](Nc2ccc([N+](=O)[O-])cc2)C12CCCC2
InChIInChI=1S/C16H22N2O3/c1-2-21-15-11-14(16(15)9-3-4-10-16)17-12-5-7-13(8-6-12)18(19)20/h5-8,14-15,17H,2-4,9-11H2,1H3/t14-,15+/m1/s1
InChIKeyJHWZYBWDJWHVPE-CABCVRRESA-N
XLogP3.74
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-(4-bromophenyl)-3-ethoxyspiro[3.4]octan-1-amine
CID 64863463
3-ethoxy-N-(4-ethoxyphenyl)spiro[3.3]heptan-1-amine
CID 65295079
3-ethoxy-N-(4-methoxyphenyl)spiro[3.3]heptan-1-amine
CID 65295180
N-[4-[[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]amino]phenyl]ethanesulfonamide
CID 124570805
4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]benzoic acid
CID 65295433
5-[(3-ethoxyspiro[3.4]octan-1-yl)amino]-1-methylpyridin-2-one
CID 64864827
4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-3-nitrophenol
CID 65294274
N-(3-ethoxyspiro[3.5]nonan-1-yl)thiophen-3-amine
CID 66352329
3-ethoxy-N-(3-iodophenyl)spiro[3.4]octan-1-amine
CID 64864037
N-(4-bromo-3,5-dimethylphenyl)-3-ethoxyspiro[3.4]octan-1-amine
CID 107572197
3-[(3-ethoxyspiro[3.5]nonan-1-yl)amino]phenol
CID 65167993
N-(3,5-difluorophenyl)-3-ethoxyspiro[3.3]heptan-1-amine
CID 65295033

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-3-ethoxy-N-(4-nitrophenyl)spiro[3.4]octan-1-amine?
The IUPAC name of (1R,3S)-3-ethoxy-N-(4-nitrophenyl)spiro[3.4]octan-1-amine (CID 97044550) is (1R,3S)-3-ethoxy-N-(4-nitrophenyl)spiro[3.4]octan-1-amine.
What is the SMILES notation for (1R,3S)-3-ethoxy-N-(4-nitrophenyl)spiro[3.4]octan-1-amine?
The canonical SMILES for (1R,3S)-3-ethoxy-N-(4-nitrophenyl)spiro[3.4]octan-1-amine is CCO[C@H]1C[C@@H](Nc2ccc([N+](=O)[O-])cc2)C12CCCC2.
What is the InChIKey of (1R,3S)-3-ethoxy-N-(4-nitrophenyl)spiro[3.4]octan-1-amine?
The InChIKey is JHWZYBWDJWHVPE-CABCVRRESA-N. The full InChI is InChI=1S/C16H22N2O3/c1-2-21-15-11-14(16(15)9-3-4-10-16)17-12-5-7-13(8-6-12)18(19)20/h5-8,14-15,17H,2-4,9-11H2,1H3/t14-,15+/m1/s1.
What are the key properties of (1R,3S)-3-ethoxy-N-(4-nitrophenyl)spiro[3.4]octan-1-amine?
(1R,3S)-3-ethoxy-N-(4-nitrophenyl)spiro[3.4]octan-1-amine has a molecular weight of 290.36 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-3-ethoxy-N-(4-nitrophenyl)spiro[3.4]octan-1-amine is sourced from PubChem (CID 97044550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).