[(1R,3S)-3-(2-nitropropan-2-yl)cyclopentyl] 4-cyanobenzoate

C16H18N2O4 — CID 101265205

IUPAC[(1R,3S)-3-(2-nitropropan-2-yl)cyclopentyl] 4-cyanobenzoate
SMILESCC(C)([C@H]1CC[C@@H](OC(=O)c2ccc(C#N)cc2)C1)[N+](=O)[O-]
InChIInChI=1S/C16H18N2O4/c1-16(2,18(20)21)13-7-8-14(9-13)22-15(19)12-5-3-11(10-17)4-6-12/h3-6,13-14H,7-9H2,1-2H3/t13-,14+/m0/s1
InChIKeyOHHKQUXFTWANKG-UONOGXRCSA-N
MW302.33 g/mol
LogP2.94
Rot. Bonds4

About [(1R,3S)-3-(2-nitropropan-2-yl)cyclopentyl] 4-cyanobenzoate

[(1R,3S)-3-(2-nitropropan-2-yl)cyclopentyl] 4-cyanobenzoate (PubChem CID 101265205) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is [(1R,3S)-3-(2-nitropropan-2-yl)cyclopentyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[(1R,3S)-3-(2-nitropropan-2-yl)cyclopentyl] 4-cyanobenzoate
PubChem CID101265205
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name[(1R,3S)-3-(2-nitropropan-2-yl)cyclopentyl] 4-cyanobenzoate
SMILESCC(C)([C@H]1CC[C@@H](OC(=O)c2ccc(C#N)cc2)C1)[N+](=O)[O-]
InChIInChI=1S/C16H18N2O4/c1-16(2,18(20)21)13-7-8-14(9-13)22-15(19)12-5-3-11(10-17)4-6-12/h3-6,13-14H,7-9H2,1-2H3/t13-,14+/m0/s1
InChIKeyOHHKQUXFTWANKG-UONOGXRCSA-N
XLogP2.94
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.94
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

(4-tert-butylcyclohexyl) 3-cyanobenzoate
CID 18283869
[(2R,4aR,6R,8aS)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate
CID 86317887
[4-(1-propylsilinan-4-yl)cyclohexyl] 4-cyanobenzoate
CID 123376885
[(2R,4aR,6R,8aS)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate
CID 86317883
(3-cyanocyclopentyl) 4-bromobenzoate
CID 71912025
[(1R,3R)-3-tert-butylcyclohexyl] benzoate
CID 90714659
(1-methylpiperidin-3-yl) 4-cyanobenzoate
CID 4171248
[4-[(E)-5-oxopent-3-enyl]cyclohexyl] 4-cyanobenzoate
CID 19612930
(3-methoxycyclobutyl) 4-nitrobenzoate
CID 118578635
2-(4-cyanophenoxy)-2-cyclopropylpropanoic acid
CID 114991088
[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate
CID 11860372
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-(2-nitropropan-2-yl)cyclopentyl] 4-cyanobenzoate?
The IUPAC name of [(1R,3S)-3-(2-nitropropan-2-yl)cyclopentyl] 4-cyanobenzoate (CID 101265205) is [(1R,3S)-3-(2-nitropropan-2-yl)cyclopentyl] 4-cyanobenzoate.
What is the SMILES notation for [(1R,3S)-3-(2-nitropropan-2-yl)cyclopentyl] 4-cyanobenzoate?
The canonical SMILES for [(1R,3S)-3-(2-nitropropan-2-yl)cyclopentyl] 4-cyanobenzoate is CC(C)([C@H]1CC[C@@H](OC(=O)c2ccc(C#N)cc2)C1)[N+](=O)[O-].
What is the InChIKey of [(1R,3S)-3-(2-nitropropan-2-yl)cyclopentyl] 4-cyanobenzoate?
The InChIKey is OHHKQUXFTWANKG-UONOGXRCSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-16(2,18(20)21)13-7-8-14(9-13)22-15(19)12-5-3-11(10-17)4-6-12/h3-6,13-14H,7-9H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of [(1R,3S)-3-(2-nitropropan-2-yl)cyclopentyl] 4-cyanobenzoate?
[(1R,3S)-3-(2-nitropropan-2-yl)cyclopentyl] 4-cyanobenzoate has a molecular weight of 302.33 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-(2-nitropropan-2-yl)cyclopentyl] 4-cyanobenzoate is sourced from PubChem (CID 101265205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).