N-methyl-3-[(2S,5R)-5-methyloxolan-2-yl]-N-[(4-nitrophenyl)methyl]propanamide

C16H22N2O4 — CID 97218664

IUPACN-methyl-3-[(2S,5R)-5-methyloxolan-2-yl]-N-[(4-nitrophenyl)methyl]propanamide
SMILESC[C@@H]1CC[C@@H](CCC(=O)N(C)Cc2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C16H22N2O4/c1-12-3-8-15(22-12)9-10-16(19)17(2)11-13-4-6-14(7-5-13)18(20)21/h4-7,12,15H,3,8-11H2,1-2H3/t12-,15+/m1/s1
InChIKeyMXKLNUBQQPESSA-DOMZBBRYSA-N
MW306.36 g/mol
LogP2.90
Rot. Bonds6

About N-methyl-3-[(2S,5R)-5-methyloxolan-2-yl]-N-[(4-nitrophenyl)methyl]propanamide

N-methyl-3-[(2S,5R)-5-methyloxolan-2-yl]-N-[(4-nitrophenyl)methyl]propanamide (PubChem CID 97218664) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is N-methyl-3-[(2S,5R)-5-methyloxolan-2-yl]-N-[(4-nitrophenyl)methyl]propanamide.

Molecular Properties

Compound NameN-methyl-3-[(2S,5R)-5-methyloxolan-2-yl]-N-[(4-nitrophenyl)methyl]propanamide
PubChem CID97218664
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC NameN-methyl-3-[(2S,5R)-5-methyloxolan-2-yl]-N-[(4-nitrophenyl)methyl]propanamide
SMILESC[C@@H]1CC[C@@H](CCC(=O)N(C)Cc2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C16H22N2O4/c1-12-3-8-15(22-12)9-10-16(19)17(2)11-13-4-6-14(7-5-13)18(20)21/h4-7,12,15H,3,8-11H2,1-2H3/t12-,15+/m1/s1
InChIKeyMXKLNUBQQPESSA-DOMZBBRYSA-N
XLogP2.90
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 N-methyl-3-[(2S,5R)-5-methyloxolan-2-yl]-N-[(4-nitrophenyl)methyl]propanamide?
The IUPAC name of N-methyl-3-[(2S,5R)-5-methyloxolan-2-yl]-N-[(4-nitrophenyl)methyl]propanamide (CID 97218664) is N-methyl-3-[(2S,5R)-5-methyloxolan-2-yl]-N-[(4-nitrophenyl)methyl]propanamide.
What is the SMILES notation for N-methyl-3-[(2S,5R)-5-methyloxolan-2-yl]-N-[(4-nitrophenyl)methyl]propanamide?
The canonical SMILES for N-methyl-3-[(2S,5R)-5-methyloxolan-2-yl]-N-[(4-nitrophenyl)methyl]propanamide is C[C@@H]1CC[C@@H](CCC(=O)N(C)Cc2ccc([N+](=O)[O-])cc2)O1.
What is the InChIKey of N-methyl-3-[(2S,5R)-5-methyloxolan-2-yl]-N-[(4-nitrophenyl)methyl]propanamide?
The InChIKey is MXKLNUBQQPESSA-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-12-3-8-15(22-12)9-10-16(19)17(2)11-13-4-6-14(7-5-13)18(20)21/h4-7,12,15H,3,8-11H2,1-2H3/t12-,15+/m1/s1.
What are the key properties of N-methyl-3-[(2S,5R)-5-methyloxolan-2-yl]-N-[(4-nitrophenyl)methyl]propanamide?
N-methyl-3-[(2S,5R)-5-methyloxolan-2-yl]-N-[(4-nitrophenyl)methyl]propanamide has a molecular weight of 306.36 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[(2S,5R)-5-methyloxolan-2-yl]-N-[(4-nitrophenyl)methyl]propanamide is sourced from PubChem (CID 97218664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).