1-[(3S)-3-[2-(furan-2-yl)-2-oxoethyl]morpholin-4-yl]-3-(2-nitroanilino)propan-1-one

C19H21N3O6 — CID 97014330

IUPAC1-[(3S)-3-[2-(furan-2-yl)-2-oxoethyl]morpholin-4-yl]-3-(2-nitroanilino)propan-1-one
SMILESO=C(C[C@H]1COCCN1C(=O)CCNc1ccccc1[N+](=O)[O-])c1ccco1
InChIInChI=1S/C19H21N3O6/c23-17(18-6-3-10-28-18)12-14-13-27-11-9-21(14)19(24)7-8-20-15-4-1-2-5-16(15)22(25)26/h1-6,10,14,20H,7-9,11-13H2/t14-/m0/s1
InChIKeyGRDQPCPGGUPAND-AWEZNQCLSA-N
MW387.39 g/mol
LogP2.49
Rot. Bonds8

About 1-[(3S)-3-[2-(furan-2-yl)-2-oxoethyl]morpholin-4-yl]-3-(2-nitroanilino)propan-1-one

1-[(3S)-3-[2-(furan-2-yl)-2-oxoethyl]morpholin-4-yl]-3-(2-nitroanilino)propan-1-one (PubChem CID 97014330) has the molecular formula C19H21N3O6 and a molecular weight of 387.39 g/mol. Its IUPAC name is 1-[(3S)-3-[2-(furan-2-yl)-2-oxoethyl]morpholin-4-yl]-3-(2-nitroanilino)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[2-(furan-2-yl)-2-oxoethyl]morpholin-4-yl]-3-(2-nitroanilino)propan-1-one
PubChem CID97014330
Molecular FormulaC19H21N3O6
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Name1-[(3S)-3-[2-(furan-2-yl)-2-oxoethyl]morpholin-4-yl]-3-(2-nitroanilino)propan-1-one
SMILESO=C(C[C@H]1COCCN1C(=O)CCNc1ccccc1[N+](=O)[O-])c1ccco1
InChIInChI=1S/C19H21N3O6/c23-17(18-6-3-10-28-18)12-14-13-27-11-9-21(14)19(24)7-8-20-15-4-1-2-5-16(15)22(25)26/h1-6,10,14,20H,7-9,11-13H2/t14-/m0/s1
InChIKeyGRDQPCPGGUPAND-AWEZNQCLSA-N
XLogP2.49
TPSA114.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[2-(furan-2-yl)-2-oxoethyl]morpholin-4-yl]-3-(2-nitroanilino)propan-1-one?
The IUPAC name of 1-[(3S)-3-[2-(furan-2-yl)-2-oxoethyl]morpholin-4-yl]-3-(2-nitroanilino)propan-1-one (CID 97014330) is 1-[(3S)-3-[2-(furan-2-yl)-2-oxoethyl]morpholin-4-yl]-3-(2-nitroanilino)propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[2-(furan-2-yl)-2-oxoethyl]morpholin-4-yl]-3-(2-nitroanilino)propan-1-one?
The canonical SMILES for 1-[(3S)-3-[2-(furan-2-yl)-2-oxoethyl]morpholin-4-yl]-3-(2-nitroanilino)propan-1-one is O=C(C[C@H]1COCCN1C(=O)CCNc1ccccc1[N+](=O)[O-])c1ccco1.
What is the InChIKey of 1-[(3S)-3-[2-(furan-2-yl)-2-oxoethyl]morpholin-4-yl]-3-(2-nitroanilino)propan-1-one?
The InChIKey is GRDQPCPGGUPAND-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21N3O6/c23-17(18-6-3-10-28-18)12-14-13-27-11-9-21(14)19(24)7-8-20-15-4-1-2-5-16(15)22(25)26/h1-6,10,14,20H,7-9,11-13H2/t14-/m0/s1.
What are the key properties of 1-[(3S)-3-[2-(furan-2-yl)-2-oxoethyl]morpholin-4-yl]-3-(2-nitroanilino)propan-1-one?
1-[(3S)-3-[2-(furan-2-yl)-2-oxoethyl]morpholin-4-yl]-3-(2-nitroanilino)propan-1-one has a molecular weight of 387.39 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[2-(furan-2-yl)-2-oxoethyl]morpholin-4-yl]-3-(2-nitroanilino)propan-1-one is sourced from PubChem (CID 97014330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).