N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide

C25H33N3O4 — CID 129446905

IUPACN-[[(3S,4R)-4-(3-methoxyphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide
SMILESCOc1cccc([C@@H]2CN(Cc3ccccc3[N+](=O)[O-])C[C@H]2CN(CC(C)C)C(C)=O)c1
InChIInChI=1S/C25H33N3O4/c1-18(2)13-27(19(3)29)16-22-15-26(14-21-8-5-6-11-25(21)28(30)31)17-24(22)20-9-7-10-23(12-20)32-4/h5-12,18,22,24H,13-17H2,1-4H3/t22-,24-/m0/s1
InChIKeyCNLJHQDOHPCXDM-UPVQGACJSA-N
MW439.56 g/mol
LogP4.32
Rot. Bonds9

About N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide

N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide (PubChem CID 129446905) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound NameN-[[(3S,4R)-4-(3-methoxyphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide
PubChem CID129446905
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC NameN-[[(3S,4R)-4-(3-methoxyphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide
SMILESCOc1cccc([C@@H]2CN(Cc3ccccc3[N+](=O)[O-])C[C@H]2CN(CC(C)C)C(C)=O)c1
InChIInChI=1S/C25H33N3O4/c1-18(2)13-27(19(3)29)16-22-15-26(14-21-8-5-6-11-25(21)28(30)31)17-24(22)20-9-7-10-23(12-20)32-4/h5-12,18,22,24H,13-17H2,1-4H3/t22-,24-/m0/s1
InChIKeyCNLJHQDOHPCXDM-UPVQGACJSA-N
XLogP4.32
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.32
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

N-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide
CID 129446757
N-[[(3R,4R)-1-[(2-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 98633174
N-[[4-(3-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide
CID 42870044
N-[[1-[(4-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 46071718
N-[[(3R,4S)-4-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 93000892
4-fluoro-N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 129428861
N-(2-methoxyethyl)-N-[[4-(3-methoxyphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]acetamide
CID 42869972
N-[[(3R,4R)-4-(3-methoxyphenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 98636231
N-[[4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide
CID 46071697
N-[[1-[(2-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide
CID 42847863
N-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 100897552
N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide
CID 42869969

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide?
The IUPAC name of N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide (CID 129446905) is N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide is COc1cccc([C@@H]2CN(Cc3ccccc3[N+](=O)[O-])C[C@H]2CN(CC(C)C)C(C)=O)c1.
What is the InChIKey of N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide?
The InChIKey is CNLJHQDOHPCXDM-UPVQGACJSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-18(2)13-27(19(3)29)16-22-15-26(14-21-8-5-6-11-25(21)28(30)31)17-24(22)20-9-7-10-23(12-20)32-4/h5-12,18,22,24H,13-17H2,1-4H3/t22-,24-/m0/s1.
What are the key properties of N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide?
N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide has a molecular weight of 439.56 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 129446905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).