(3S,4R)-1-benzyl-3-nitro-4-[(2R)-oxan-2-yl]pyrrolidine

C16H22N2O3 — CID 124677092

IUPAC(3S,4R)-1-benzyl-3-nitro-4-[(2R)-oxan-2-yl]pyrrolidine
SMILESO=[N+]([O-])[C@@H]1CN(Cc2ccccc2)C[C@H]1[C@H]1CCCCO1
InChIInChI=1S/C16H22N2O3/c19-18(20)15-12-17(10-13-6-2-1-3-7-13)11-14(15)16-8-4-5-9-21-16/h1-3,6-7,14-16H,4-5,8-12H2/t14-,15-,16-/m1/s1
InChIKeyGHIHKEOYKYFRNI-BZUAXINKSA-N
MW290.36 g/mol
LogP2.33
Rot. Bonds4

About (3S,4R)-1-benzyl-3-nitro-4-[(2R)-oxan-2-yl]pyrrolidine

(3S,4R)-1-benzyl-3-nitro-4-[(2R)-oxan-2-yl]pyrrolidine (PubChem CID 124677092) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-3-nitro-4-[(2R)-oxan-2-yl]pyrrolidine.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-3-nitro-4-[(2R)-oxan-2-yl]pyrrolidine
PubChem CID124677092
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(3S,4R)-1-benzyl-3-nitro-4-[(2R)-oxan-2-yl]pyrrolidine
SMILESO=[N+]([O-])[C@@H]1CN(Cc2ccccc2)C[C@H]1[C@H]1CCCCO1
InChIInChI=1S/C16H22N2O3/c19-18(20)15-12-17(10-13-6-2-1-3-7-13)11-14(15)16-8-4-5-9-21-16/h1-3,6-7,14-16H,4-5,8-12H2/t14-,15-,16-/m1/s1
InChIKeyGHIHKEOYKYFRNI-BZUAXINKSA-N
XLogP2.33
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.33
H-Bond Donors ≤ 50
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

(3R,4S)-1-benzyl-4-(oxan-2-yl)pyrrolidin-3-amine
CID 90405473
(3S,4R)-1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine
CID 51777252
(3S,4S)-1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine
CID 51777251
(3R,4R)-1-benzyl-3-nitropiperidin-4-ol
CID 11020873
1-benzyl-3-(difluoromethyl)-4-nitropyrrolidine
CID 89456766
2-benzyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole
CID 72622975
(3S,4R)-1-benzyl-3-(dimethoxymethyl)-4-nitropyrrolidine
CID 90405960
1-benzyl-3-(2-fluorophenyl)-4-nitropyrrolidine
CID 66692520
(3R,4S)-1-benzyl-3-(2-methylphenyl)-4-nitropyrrolidine
CID 66940986
(3R,4R)-1-benzyl-3-(dimethoxymethyl)-4-nitropyrrolidine
CID 90406724
(3S,4R)-1-benzyl-3-(4-fluorophenyl)-4-nitropyrrolidine
CID 10447515
1-benzyl-3-(3,5-dichlorophenyl)-4-nitropyrrolidine
CID 134162689

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-3-nitro-4-[(2R)-oxan-2-yl]pyrrolidine?
The IUPAC name of (3S,4R)-1-benzyl-3-nitro-4-[(2R)-oxan-2-yl]pyrrolidine (CID 124677092) is (3S,4R)-1-benzyl-3-nitro-4-[(2R)-oxan-2-yl]pyrrolidine.
What is the SMILES notation for (3S,4R)-1-benzyl-3-nitro-4-[(2R)-oxan-2-yl]pyrrolidine?
The canonical SMILES for (3S,4R)-1-benzyl-3-nitro-4-[(2R)-oxan-2-yl]pyrrolidine is O=[N+]([O-])[C@@H]1CN(Cc2ccccc2)C[C@H]1[C@H]1CCCCO1.
What is the InChIKey of (3S,4R)-1-benzyl-3-nitro-4-[(2R)-oxan-2-yl]pyrrolidine?
The InChIKey is GHIHKEOYKYFRNI-BZUAXINKSA-N. The full InChI is InChI=1S/C16H22N2O3/c19-18(20)15-12-17(10-13-6-2-1-3-7-13)11-14(15)16-8-4-5-9-21-16/h1-3,6-7,14-16H,4-5,8-12H2/t14-,15-,16-/m1/s1.
What are the key properties of (3S,4R)-1-benzyl-3-nitro-4-[(2R)-oxan-2-yl]pyrrolidine?
(3S,4R)-1-benzyl-3-nitro-4-[(2R)-oxan-2-yl]pyrrolidine has a molecular weight of 290.36 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-3-nitro-4-[(2R)-oxan-2-yl]pyrrolidine is sourced from PubChem (CID 124677092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).