(3S,4R)-1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine

C18H18N4O3 — CID 120760836

IUPAC(3S,4R)-1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine
SMILESN[C@@H]1CN(Cc2nc3cc([N+](=O)[O-])ccc3o2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H18N4O3/c19-15-10-21(9-14(15)12-4-2-1-3-5-12)11-18-20-16-8-13(22(23)24)6-7-17(16)25-18/h1-8,14-15H,9-11,19H2/t14-,15+/m0/s1
InChIKeyOMWSBXSSLKOSHL-LSDHHAIUSA-N
MW338.37 g/mol
LogP2.66
Rot. Bonds4

About (3S,4R)-1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine

(3S,4R)-1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine (PubChem CID 120760836) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is (3S,4R)-1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine
PubChem CID120760836
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name(3S,4R)-1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine
SMILESN[C@@H]1CN(Cc2nc3cc([N+](=O)[O-])ccc3o2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H18N4O3/c19-15-10-21(9-14(15)12-4-2-1-3-5-12)11-18-20-16-8-13(22(23)24)6-7-17(16)25-18/h1-8,14-15H,9-11,19H2/t14-,15+/m0/s1
InChIKeyOMWSBXSSLKOSHL-LSDHHAIUSA-N
XLogP2.66
TPSA98.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(3S,4R)-1-[(2-chloro-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120760519
[1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-4-yl]methanol
CID 111913109
(3S,4R)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120761307
cyclobutyl-[4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]methanone
CID 75424908
[1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-3-yl]methanol
CID 111912633
(1S,2S,3R)-2,3-dimethyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1-oxide
CID 96830789
3-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,3-benzothiazol-2-one
CID 71915245
(3S,4R)-1-[(5-fluoro-1-benzofuran-2-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120769834
(3S,4R)-1-[(3-methyl-5-nitroimidazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120760521
3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-nitrophenyl)propanamide;hydrochloride
CID 120761626
3-methyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide
CID 71975112
(3R)-3-methyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide
CID 96831190

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine (CID 120760836) is (3S,4R)-1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine is N[C@@H]1CN(Cc2nc3cc([N+](=O)[O-])ccc3o2)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine?
The InChIKey is OMWSBXSSLKOSHL-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H18N4O3/c19-15-10-21(9-14(15)12-4-2-1-3-5-12)11-18-20-16-8-13(22(23)24)6-7-17(16)25-18/h1-8,14-15H,9-11,19H2/t14-,15+/m0/s1.
What are the key properties of (3S,4R)-1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine?
(3S,4R)-1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine has a molecular weight of 338.37 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 120760836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).