[(3S,4R,7S)-3-methoxy-7-(4-nitro-1H-pyrazol-5-yl)oxepan-4-yl]carbamic acid

C11H16N4O6 — CID 118269855

IUPAC[(3S,4R,7S)-3-methoxy-7-(4-nitro-1H-pyrazol-5-yl)oxepan-4-yl]carbamic acid
SMILESCO[C@@H]1CO[C@H](c2[nH]ncc2[N+](=O)[O-])CC[C@H]1NC(=O)O
InChIInChI=1S/C11H16N4O6/c1-20-9-5-21-8(3-2-6(9)13-11(16)17)10-7(15(18)19)4-12-14-10/h4,6,8-9,13H,2-3,5H2,1H3,(H,12,14)(H,16,17)/t6-,8+,9-/m1/s1
InChIKeyFGMBPMFYNPGECX-BWVDBABLSA-N
MW300.27 g/mol
LogP0.82
Rot. Bonds4

About [(3S,4R,7S)-3-methoxy-7-(4-nitro-1H-pyrazol-5-yl)oxepan-4-yl]carbamic acid

[(3S,4R,7S)-3-methoxy-7-(4-nitro-1H-pyrazol-5-yl)oxepan-4-yl]carbamic acid (PubChem CID 118269855) has the molecular formula C11H16N4O6 and a molecular weight of 300.27 g/mol. Its IUPAC name is [(3S,4R,7S)-3-methoxy-7-(4-nitro-1H-pyrazol-5-yl)oxepan-4-yl]carbamic acid.

Molecular Properties

Compound Name[(3S,4R,7S)-3-methoxy-7-(4-nitro-1H-pyrazol-5-yl)oxepan-4-yl]carbamic acid
PubChem CID118269855
Molecular FormulaC11H16N4O6
Molecular Weight300.27 g/mol
Exact Mass300.11
IUPAC Name[(3S,4R,7S)-3-methoxy-7-(4-nitro-1H-pyrazol-5-yl)oxepan-4-yl]carbamic acid
SMILESCO[C@@H]1CO[C@H](c2[nH]ncc2[N+](=O)[O-])CC[C@H]1NC(=O)O
InChIInChI=1S/C11H16N4O6/c1-20-9-5-21-8(3-2-6(9)13-11(16)17)10-7(15(18)19)4-12-14-10/h4,6,8-9,13H,2-3,5H2,1H3,(H,12,14)(H,16,17)/t6-,8+,9-/m1/s1
InChIKeyFGMBPMFYNPGECX-BWVDBABLSA-N
XLogP0.82
TPSA139.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 [(3S,4R,7S)-3-methoxy-7-(4-nitro-1H-pyrazol-5-yl)oxepan-4-yl]carbamic acid?
The IUPAC name of [(3S,4R,7S)-3-methoxy-7-(4-nitro-1H-pyrazol-5-yl)oxepan-4-yl]carbamic acid (CID 118269855) is [(3S,4R,7S)-3-methoxy-7-(4-nitro-1H-pyrazol-5-yl)oxepan-4-yl]carbamic acid.
What is the SMILES notation for [(3S,4R,7S)-3-methoxy-7-(4-nitro-1H-pyrazol-5-yl)oxepan-4-yl]carbamic acid?
The canonical SMILES for [(3S,4R,7S)-3-methoxy-7-(4-nitro-1H-pyrazol-5-yl)oxepan-4-yl]carbamic acid is CO[C@@H]1CO[C@H](c2[nH]ncc2[N+](=O)[O-])CC[C@H]1NC(=O)O.
What is the InChIKey of [(3S,4R,7S)-3-methoxy-7-(4-nitro-1H-pyrazol-5-yl)oxepan-4-yl]carbamic acid?
The InChIKey is FGMBPMFYNPGECX-BWVDBABLSA-N. The full InChI is InChI=1S/C11H16N4O6/c1-20-9-5-21-8(3-2-6(9)13-11(16)17)10-7(15(18)19)4-12-14-10/h4,6,8-9,13H,2-3,5H2,1H3,(H,12,14)(H,16,17)/t6-,8+,9-/m1/s1.
What are the key properties of [(3S,4R,7S)-3-methoxy-7-(4-nitro-1H-pyrazol-5-yl)oxepan-4-yl]carbamic acid?
[(3S,4R,7S)-3-methoxy-7-(4-nitro-1H-pyrazol-5-yl)oxepan-4-yl]carbamic acid has a molecular weight of 300.27 g/mol, XLogP of 0.82, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,7S)-3-methoxy-7-(4-nitro-1H-pyrazol-5-yl)oxepan-4-yl]carbamic acid is sourced from PubChem (CID 118269855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).