N-[(1S,2S)-1-[(2S)-1,1-diethoxy-3-nitropropan-2-yl]oxy-1-phenylpropan-2-yl]formamide

C17H26N2O6 — CID 134999620

IUPACN-[(1S,2S)-1-[(2S)-1,1-diethoxy-3-nitropropan-2-yl]oxy-1-phenylpropan-2-yl]formamide
SMILESCCOC(OCC)[C@H](C[N+](=O)[O-])O[C@@H](c1ccccc1)[C@H](C)NC=O
InChIInChI=1S/C17H26N2O6/c1-4-23-17(24-5-2)15(11-19(21)22)25-16(13(3)18-12-20)14-9-7-6-8-10-14/h6-10,12-13,15-17H,4-5,11H2,1-3H3,(H,18,20)/t13-,15-,16+/m0/s1
InChIKeyFSYJZVPYLXWTQP-CWRNSKLLSA-N
MW354.40 g/mol
LogP1.92
Rot. Bonds13

About N-[(1S,2S)-1-[(2S)-1,1-diethoxy-3-nitropropan-2-yl]oxy-1-phenylpropan-2-yl]formamide

N-[(1S,2S)-1-[(2S)-1,1-diethoxy-3-nitropropan-2-yl]oxy-1-phenylpropan-2-yl]formamide (PubChem CID 134999620) has the molecular formula C17H26N2O6 and a molecular weight of 354.40 g/mol. Its IUPAC name is N-[(1S,2S)-1-[(2S)-1,1-diethoxy-3-nitropropan-2-yl]oxy-1-phenylpropan-2-yl]formamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-[(2S)-1,1-diethoxy-3-nitropropan-2-yl]oxy-1-phenylpropan-2-yl]formamide
PubChem CID134999620
Molecular FormulaC17H26N2O6
Molecular Weight354.40 g/mol
Exact Mass354.18
IUPAC NameN-[(1S,2S)-1-[(2S)-1,1-diethoxy-3-nitropropan-2-yl]oxy-1-phenylpropan-2-yl]formamide
SMILESCCOC(OCC)[C@H](C[N+](=O)[O-])O[C@@H](c1ccccc1)[C@H](C)NC=O
InChIInChI=1S/C17H26N2O6/c1-4-23-17(24-5-2)15(11-19(21)22)25-16(13(3)18-12-20)14-9-7-6-8-10-14/h6-10,12-13,15-17H,4-5,11H2,1-3H3,(H,18,20)/t13-,15-,16+/m0/s1
InChIKeyFSYJZVPYLXWTQP-CWRNSKLLSA-N
XLogP1.92
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 N-[(1S,2S)-1-[(2S)-1,1-diethoxy-3-nitropropan-2-yl]oxy-1-phenylpropan-2-yl]formamide?
The IUPAC name of N-[(1S,2S)-1-[(2S)-1,1-diethoxy-3-nitropropan-2-yl]oxy-1-phenylpropan-2-yl]formamide (CID 134999620) is N-[(1S,2S)-1-[(2S)-1,1-diethoxy-3-nitropropan-2-yl]oxy-1-phenylpropan-2-yl]formamide.
What is the SMILES notation for N-[(1S,2S)-1-[(2S)-1,1-diethoxy-3-nitropropan-2-yl]oxy-1-phenylpropan-2-yl]formamide?
The canonical SMILES for N-[(1S,2S)-1-[(2S)-1,1-diethoxy-3-nitropropan-2-yl]oxy-1-phenylpropan-2-yl]formamide is CCOC(OCC)[C@H](C[N+](=O)[O-])O[C@@H](c1ccccc1)[C@H](C)NC=O.
What is the InChIKey of N-[(1S,2S)-1-[(2S)-1,1-diethoxy-3-nitropropan-2-yl]oxy-1-phenylpropan-2-yl]formamide?
The InChIKey is FSYJZVPYLXWTQP-CWRNSKLLSA-N. The full InChI is InChI=1S/C17H26N2O6/c1-4-23-17(24-5-2)15(11-19(21)22)25-16(13(3)18-12-20)14-9-7-6-8-10-14/h6-10,12-13,15-17H,4-5,11H2,1-3H3,(H,18,20)/t13-,15-,16+/m0/s1.
What are the key properties of N-[(1S,2S)-1-[(2S)-1,1-diethoxy-3-nitropropan-2-yl]oxy-1-phenylpropan-2-yl]formamide?
N-[(1S,2S)-1-[(2S)-1,1-diethoxy-3-nitropropan-2-yl]oxy-1-phenylpropan-2-yl]formamide has a molecular weight of 354.40 g/mol, XLogP of 1.92, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-[(2S)-1,1-diethoxy-3-nitropropan-2-yl]oxy-1-phenylpropan-2-yl]formamide is sourced from PubChem (CID 134999620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).