(3S,4S)-4-methyl-1-[3-(2-nitrophenoxy)propanoyl]pyrrolidine-3-carboxylic acid

C15H18N2O6 — CID 122112487

IUPAC(3S,4S)-4-methyl-1-[3-(2-nitrophenoxy)propanoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)CCOc2ccccc2[N+](=O)[O-])C[C@H]1C(=O)O
InChIInChI=1S/C15H18N2O6/c1-10-8-16(9-11(10)15(19)20)14(18)6-7-23-13-5-3-2-4-12(13)17(21)22/h2-5,10-11H,6-9H2,1H3,(H,19,20)/t10-,11-/m1/s1
InChIKeyHHATXHVWFMOAEY-GHMZBOCLSA-N
MW322.32 g/mol
LogP1.54
Rot. Bonds6

About (3S,4S)-4-methyl-1-[3-(2-nitrophenoxy)propanoyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-[3-(2-nitrophenoxy)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122112487) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-[3-(2-nitrophenoxy)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-[3-(2-nitrophenoxy)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID122112487
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Name(3S,4S)-4-methyl-1-[3-(2-nitrophenoxy)propanoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)CCOc2ccccc2[N+](=O)[O-])C[C@H]1C(=O)O
InChIInChI=1S/C15H18N2O6/c1-10-8-16(9-11(10)15(19)20)14(18)6-7-23-13-5-3-2-4-12(13)17(21)22/h2-5,10-11H,6-9H2,1H3,(H,19,20)/t10-,11-/m1/s1
InChIKeyHHATXHVWFMOAEY-GHMZBOCLSA-N
XLogP1.54
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.54
H-Bond Donors ≤ 51
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

(3S,4S)-1-[3-(2-nitrophenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951370
4-methyl-1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 63721709
1-(2-methylpiperazin-1-yl)-3-(2-nitrophenoxy)propan-1-one
CID 119472090
1-(3-aminopiperidin-1-yl)-3-(2-nitrophenoxy)propan-1-one;hydrochloride
CID 119379852
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one
CID 119519199
4-(2-nitrophenoxy)-1-pyrrolidin-1-ylbutan-1-one
CID 84556137
4-methyl-1-[3-(3-methylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 63720461
(3S,4S)-4-methyl-1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120953330
methyl 1-[4-(2-nitrophenoxy)butanoyl]piperidine-4-carboxylate
CID 84556000
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride
CID 119663370
5-(2-nitrophenoxy)pentanoic acid
CID 28971679
2-[methyl-[4-(2-nitrophenoxy)butanoyl]amino]acetic acid
CID 84557633

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-[3-(2-nitrophenoxy)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-[3-(2-nitrophenoxy)propanoyl]pyrrolidine-3-carboxylic acid (CID 122112487) is (3S,4S)-4-methyl-1-[3-(2-nitrophenoxy)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-[3-(2-nitrophenoxy)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-[3-(2-nitrophenoxy)propanoyl]pyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)CCOc2ccccc2[N+](=O)[O-])C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-4-methyl-1-[3-(2-nitrophenoxy)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HHATXHVWFMOAEY-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H18N2O6/c1-10-8-16(9-11(10)15(19)20)14(18)6-7-23-13-5-3-2-4-12(13)17(21)22/h2-5,10-11H,6-9H2,1H3,(H,19,20)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-[3-(2-nitrophenoxy)propanoyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-[3-(2-nitrophenoxy)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 322.32 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-[3-(2-nitrophenoxy)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122112487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).