N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide

C24H28N4O6 — CID 27771823

IUPACN-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
SMILESCOc1ccc([C@H](CNC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)N2CCCC2)cc1
InChIInChI=1S/C24H28N4O6/c1-33-19-9-6-17(7-10-19)21(26-12-2-3-13-26)16-25-23(29)5-4-14-27-20-11-8-18(28(31)32)15-22(20)34-24(27)30/h6-11,15,21H,2-5,12-14,16H2,1H3,(H,25,29)/t21-/m0/s1
InChIKeyKILJMUJCHUPMIQ-NRFANRHFSA-N
MW468.51 g/mol
LogP3.24
Rot. Bonds10

About N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide

N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide (PubChem CID 27771823) has the molecular formula C24H28N4O6 and a molecular weight of 468.51 g/mol. Its IUPAC name is N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide.

Molecular Properties

Compound NameN-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
PubChem CID27771823
Molecular FormulaC24H28N4O6
Molecular Weight468.51 g/mol
Exact Mass468.20
IUPAC NameN-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
SMILESCOc1ccc([C@H](CNC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)N2CCCC2)cc1
InChIInChI=1S/C24H28N4O6/c1-33-19-9-6-17(7-10-19)21(26-12-2-3-13-26)16-25-23(29)5-4-14-27-20-11-8-18(28(31)32)15-22(20)34-24(27)30/h6-11,15,21H,2-5,12-14,16H2,1H3,(H,25,29)/t21-/m0/s1
InChIKeyKILJMUJCHUPMIQ-NRFANRHFSA-N
XLogP3.24
TPSA119.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 9268625
N-(2-amino-2-phenylethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 119528086
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 43019612
N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 86948678
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)butanamide
CID 51210606
N-[(2,3-dimethoxyphenyl)methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 55582817
3-[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 43035787
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]butanamide
CID 18162823
4-amino-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]butanamide
CID 119829586
N-[(2S)-1-aminopropan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 120505501
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(methylamino)butanamide;dihydrochloride
CID 119829533
N-(4-methoxyphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9402501

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
The IUPAC name of N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide (CID 27771823) is N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide.
What is the SMILES notation for N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
The canonical SMILES for N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide is COc1ccc([C@H](CNC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)N2CCCC2)cc1.
What is the InChIKey of N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
The InChIKey is KILJMUJCHUPMIQ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28N4O6/c1-33-19-9-6-17(7-10-19)21(26-12-2-3-13-26)16-25-23(29)5-4-14-27-20-11-8-18(28(31)32)15-22(20)34-24(27)30/h6-11,15,21H,2-5,12-14,16H2,1H3,(H,25,29)/t21-/m0/s1.
What are the key properties of N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide has a molecular weight of 468.51 g/mol, XLogP of 3.24, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide is sourced from PubChem (CID 27771823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).