(2S)-N-methyl-N-(4-nitrophenyl)-2-[[(2S)-oxan-2-yl]methoxy]propanamide

C16H22N2O5 — CID 95568638

IUPAC(2S)-N-methyl-N-(4-nitrophenyl)-2-[[(2S)-oxan-2-yl]methoxy]propanamide
SMILESC[C@H](OC[C@@H]1CCCCO1)C(=O)N(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H22N2O5/c1-12(23-11-15-5-3-4-10-22-15)16(19)17(2)13-6-8-14(9-7-13)18(20)21/h6-9,12,15H,3-5,10-11H2,1-2H3/t12-,15-/m0/s1
InChIKeyWKERCXADUMPRTR-WFASDCNBSA-N
MW322.36 g/mol
LogP2.53
Rot. Bonds6

About (2S)-N-methyl-N-(4-nitrophenyl)-2-[[(2S)-oxan-2-yl]methoxy]propanamide

(2S)-N-methyl-N-(4-nitrophenyl)-2-[[(2S)-oxan-2-yl]methoxy]propanamide (PubChem CID 95568638) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is (2S)-N-methyl-N-(4-nitrophenyl)-2-[[(2S)-oxan-2-yl]methoxy]propanamide.

Molecular Properties

Compound Name(2S)-N-methyl-N-(4-nitrophenyl)-2-[[(2S)-oxan-2-yl]methoxy]propanamide
PubChem CID95568638
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name(2S)-N-methyl-N-(4-nitrophenyl)-2-[[(2S)-oxan-2-yl]methoxy]propanamide
SMILESC[C@H](OC[C@@H]1CCCCO1)C(=O)N(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H22N2O5/c1-12(23-11-15-5-3-4-10-22-15)16(19)17(2)13-6-8-14(9-7-13)18(20)21/h6-9,12,15H,3-5,10-11H2,1-2H3/t12-,15-/m0/s1
InChIKeyWKERCXADUMPRTR-WFASDCNBSA-N
XLogP2.53
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(4-nitrophenyl)-2-(oxan-2-ylmethoxy)ethanone
CID 43798938
oxolan-2-ylmethyl (2S)-2-(4-nitrophenyl)sulfonyloxypropanoate
CID 88611397
[(2R)-oxolan-2-yl]methyl 4-nitrobenzoate
CID 36688887
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[[(2R)-oxan-2-yl]methoxy]propanamide
CID 95271481
3-[methyl-[2-(oxan-2-ylmethoxy)propanoyl]amino]propanoic acid
CID 119232781
2-[benzyl-[2-(oxan-2-ylmethoxy)propanoyl]amino]acetic acid
CID 119196865
(2S)-2-(4-nitrophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 7354724
2-cyclopentyloxy-N-methyl-N-(4-nitrophenyl)acetamide
CID 75415358
1-(4-methoxyphenyl)-2-(oxan-2-ylmethoxy)propan-1-one
CID 43798905
2-[(2,4-dinitrophenoxy)methyl]oxane
CID 15869090
(2S)-2-(4-nitrophenoxy)-N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]propanamide
CID 9295896
(2R)-N'-(2-nitrophenyl)-2-[[(2R)-oxolan-2-yl]methoxy]propanehydrazide
CID 95281197

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-N-(4-nitrophenyl)-2-[[(2S)-oxan-2-yl]methoxy]propanamide?
The IUPAC name of (2S)-N-methyl-N-(4-nitrophenyl)-2-[[(2S)-oxan-2-yl]methoxy]propanamide (CID 95568638) is (2S)-N-methyl-N-(4-nitrophenyl)-2-[[(2S)-oxan-2-yl]methoxy]propanamide.
What is the SMILES notation for (2S)-N-methyl-N-(4-nitrophenyl)-2-[[(2S)-oxan-2-yl]methoxy]propanamide?
The canonical SMILES for (2S)-N-methyl-N-(4-nitrophenyl)-2-[[(2S)-oxan-2-yl]methoxy]propanamide is C[C@H](OC[C@@H]1CCCCO1)C(=O)N(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-N-methyl-N-(4-nitrophenyl)-2-[[(2S)-oxan-2-yl]methoxy]propanamide?
The InChIKey is WKERCXADUMPRTR-WFASDCNBSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-12(23-11-15-5-3-4-10-22-15)16(19)17(2)13-6-8-14(9-7-13)18(20)21/h6-9,12,15H,3-5,10-11H2,1-2H3/t12-,15-/m0/s1.
What are the key properties of (2S)-N-methyl-N-(4-nitrophenyl)-2-[[(2S)-oxan-2-yl]methoxy]propanamide?
(2S)-N-methyl-N-(4-nitrophenyl)-2-[[(2S)-oxan-2-yl]methoxy]propanamide has a molecular weight of 322.36 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-N-(4-nitrophenyl)-2-[[(2S)-oxan-2-yl]methoxy]propanamide is sourced from PubChem (CID 95568638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).