4-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-nitrobenzamide

C13H17N3O5 — CID 43594209

IUPAC4-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NC2CNC[C@@H]2OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O5/c1-20-11-4-3-8(5-10(11)16(18)19)13(17)15-9-6-14-7-12(9)21-2/h3-5,9,12,14H,6-7H2,1-2H3,(H,15,17)/t9?,12-/m0/s1
InChIKeyMUBMFXMTIDFRAE-ACGXKRRESA-N
MW295.30 g/mol
LogP0.32
Rot. Bonds5

About 4-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-nitrobenzamide

4-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-nitrobenzamide (PubChem CID 43594209) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 4-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-nitrobenzamide
PubChem CID43594209
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name4-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NC2CNC[C@@H]2OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O5/c1-20-11-4-3-8(5-10(11)16(18)19)13(17)15-9-6-14-7-12(9)21-2/h3-5,9,12,14H,6-7H2,1-2H3,(H,15,17)/t9?,12-/m0/s1
InChIKeyMUBMFXMTIDFRAE-ACGXKRRESA-N
XLogP0.32
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.32
H-Bond Donors ≤ 52
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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Related Compounds

4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzamide
CID 103866718
N-cyclohexyl-4-methoxy-3-nitrobenzamide
CID 711599
N-(4-chlorocyclohexyl)-4-methoxy-3-nitrobenzamide
CID 114297314
N-[(4S)-4-methoxypyrrolidin-3-yl]naphthalene-2-carboxamide
CID 43594014
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methoxy-3-nitrobenzamide
CID 94814193
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
6-bromo-N-[(4S)-4-methoxypyrrolidin-3-yl]naphthalene-2-carboxamide
CID 115354184
4-(azetidin-3-yloxy)-N-methyl-3-nitrobenzamide
CID 82999612
(4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride
CID 70634064
N'-benzoyl-4-methoxy-3-nitrobenzohydrazide
CID 4570893
4-ethoxy-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide
CID 120555572
N-[(2R)-2-hydroxypropyl]-4-methoxy-3-nitrobenzamide
CID 83031412

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-nitrobenzamide?
The IUPAC name of 4-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-nitrobenzamide (CID 43594209) is 4-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-nitrobenzamide?
The canonical SMILES for 4-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-nitrobenzamide is COc1ccc(C(=O)NC2CNC[C@@H]2OC)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-nitrobenzamide?
The InChIKey is MUBMFXMTIDFRAE-ACGXKRRESA-N. The full InChI is InChI=1S/C13H17N3O5/c1-20-11-4-3-8(5-10(11)16(18)19)13(17)15-9-6-14-7-12(9)21-2/h3-5,9,12,14H,6-7H2,1-2H3,(H,15,17)/t9?,12-/m0/s1.
What are the key properties of 4-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-nitrobenzamide?
4-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-nitrobenzamide has a molecular weight of 295.30 g/mol, XLogP of 0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-nitrobenzamide is sourced from PubChem (CID 43594209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).