dipropan-2-yl (2R,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate

C21H27NO8 — CID 40532087

IUPACdipropan-2-yl (2R,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate
SMILESCC(=O)[C@H](C(=O)OC(C)C)C(c1cccc([N+](=O)[O-])c1)[C@H](C(C)=O)C(=O)OC(C)C
InChIInChI=1S/C21H27NO8/c1-11(2)29-20(25)17(13(5)23)19(15-8-7-9-16(10-15)22(27)28)18(14(6)24)21(26)30-12(3)4/h7-12,17-19H,1-6H3/t17-,18-/m0/s1
InChIKeyDPHUMJWVOASNEI-ROUUACIJSA-N
MW421.45 g/mol
LogP2.99
Rot. Bonds10

About dipropan-2-yl (2R,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate

dipropan-2-yl (2R,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate (PubChem CID 40532087) has the molecular formula C21H27NO8 and a molecular weight of 421.45 g/mol. Its IUPAC name is dipropan-2-yl (2R,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate.

Molecular Properties

Compound Namedipropan-2-yl (2R,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate
PubChem CID40532087
Molecular FormulaC21H27NO8
Molecular Weight421.45 g/mol
Exact Mass421.17
IUPAC Namedipropan-2-yl (2R,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate
SMILESCC(=O)[C@H](C(=O)OC(C)C)C(c1cccc([N+](=O)[O-])c1)[C@H](C(C)=O)C(=O)OC(C)C
InChIInChI=1S/C21H27NO8/c1-11(2)29-20(25)17(13(5)23)19(15-8-7-9-16(10-15)22(27)28)18(14(6)24)21(26)30-12(3)4/h7-12,17-19H,1-6H3/t17-,18-/m0/s1
InChIKeyDPHUMJWVOASNEI-ROUUACIJSA-N
XLogP2.99
TPSA129.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dipropan-2-yl (2R,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl (2S,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate
CID 26975254
3-[amino-(3-nitrophenyl)methyl]pentane-2,4-dione
CID 10444783
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
3-[2-nitro-1-(3-nitrophenyl)ethyl]pentane-2,4-dione
CID 102494136
4-methyl-3-(3-nitrophenyl)pentan-2-ol
CID 56637223
propan-2-yl 2-[fluoro-(3-nitrophenyl)methyl]prop-2-enoate
CID 165388601
dipropan-2-yl 2-(2-nitro-1-phenylpropyl)propanedioate
CID 102374568
tetrahexyl 3-(3-nitrophenyl)-1,5-dioxopentane-1,2,4,5-tetracarboxylate
CID 21401549
2-(3-nitrophenyl)-3-oxobutanal
CID 91197113
1-(3-nitrophenyl)ethanamine;hydrochloride
CID 23105088
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
(1S,2R)-1-amino-1-(3-nitrophenyl)propan-2-ol
CID 130639568

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (2R,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate?
The IUPAC name of dipropan-2-yl (2R,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate (CID 40532087) is dipropan-2-yl (2R,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate.
What is the SMILES notation for dipropan-2-yl (2R,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate?
The canonical SMILES for dipropan-2-yl (2R,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate is CC(=O)[C@H](C(=O)OC(C)C)C(c1cccc([N+](=O)[O-])c1)[C@H](C(C)=O)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl (2R,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate?
The InChIKey is DPHUMJWVOASNEI-ROUUACIJSA-N. The full InChI is InChI=1S/C21H27NO8/c1-11(2)29-20(25)17(13(5)23)19(15-8-7-9-16(10-15)22(27)28)18(14(6)24)21(26)30-12(3)4/h7-12,17-19H,1-6H3/t17-,18-/m0/s1.
What are the key properties of dipropan-2-yl (2R,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate?
dipropan-2-yl (2R,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate has a molecular weight of 421.45 g/mol, XLogP of 2.99, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (2R,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate is sourced from PubChem (CID 40532087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).