3-[(2S,3S)-2-(dimethylamino)-3-(4-nitrophenyl)pent-4-enoyl]-1,3-oxazolidin-2-one

C16H19N3O5 — CID 146166986

IUPAC3-[(2S,3S)-2-(dimethylamino)-3-(4-nitrophenyl)pent-4-enoyl]-1,3-oxazolidin-2-one
SMILESC=C[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H](C(=O)N1CCOC1=O)N(C)C
InChIInChI=1S/C16H19N3O5/c1-4-13(11-5-7-12(8-6-11)19(22)23)14(17(2)3)15(20)18-9-10-24-16(18)21/h4-8,13-14H,1,9-10H2,2-3H3/t13-,14-/m0/s1
InChIKeyRPADHWNULFYAIK-KBPBESRZSA-N
MW333.34 g/mol
LogP1.77
Rot. Bonds6

About 3-[(2S,3S)-2-(dimethylamino)-3-(4-nitrophenyl)pent-4-enoyl]-1,3-oxazolidin-2-one

3-[(2S,3S)-2-(dimethylamino)-3-(4-nitrophenyl)pent-4-enoyl]-1,3-oxazolidin-2-one (PubChem CID 146166986) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is 3-[(2S,3S)-2-(dimethylamino)-3-(4-nitrophenyl)pent-4-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(2S,3S)-2-(dimethylamino)-3-(4-nitrophenyl)pent-4-enoyl]-1,3-oxazolidin-2-one
PubChem CID146166986
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name3-[(2S,3S)-2-(dimethylamino)-3-(4-nitrophenyl)pent-4-enoyl]-1,3-oxazolidin-2-one
SMILESC=C[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H](C(=O)N1CCOC1=O)N(C)C
InChIInChI=1S/C16H19N3O5/c1-4-13(11-5-7-12(8-6-11)19(22)23)14(17(2)3)15(20)18-9-10-24-16(18)21/h4-8,13-14H,1,9-10H2,2-3H3/t13-,14-/m0/s1
InChIKeyRPADHWNULFYAIK-KBPBESRZSA-N
XLogP1.77
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S)-2-(dimethylamino)-3-(4-nitrophenyl)pent-4-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(2S,3S)-2-(dimethylamino)-3-(4-nitrophenyl)pent-4-enoyl]-1,3-oxazolidin-2-one (CID 146166986) is 3-[(2S,3S)-2-(dimethylamino)-3-(4-nitrophenyl)pent-4-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(2S,3S)-2-(dimethylamino)-3-(4-nitrophenyl)pent-4-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(2S,3S)-2-(dimethylamino)-3-(4-nitrophenyl)pent-4-enoyl]-1,3-oxazolidin-2-one is C=C[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H](C(=O)N1CCOC1=O)N(C)C.
What is the InChIKey of 3-[(2S,3S)-2-(dimethylamino)-3-(4-nitrophenyl)pent-4-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is RPADHWNULFYAIK-KBPBESRZSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-4-13(11-5-7-12(8-6-11)19(22)23)14(17(2)3)15(20)18-9-10-24-16(18)21/h4-8,13-14H,1,9-10H2,2-3H3/t13-,14-/m0/s1.
What are the key properties of 3-[(2S,3S)-2-(dimethylamino)-3-(4-nitrophenyl)pent-4-enoyl]-1,3-oxazolidin-2-one?
3-[(2S,3S)-2-(dimethylamino)-3-(4-nitrophenyl)pent-4-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 333.34 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S)-2-(dimethylamino)-3-(4-nitrophenyl)pent-4-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 146166986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).