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

C14H15ClN2O6 — CID 119366270

IUPAC(2S)-1-[3-(4-chloro-2-nitrophenoxy)propanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)CCOc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15ClN2O6/c15-9-3-4-12(11(8-9)17(21)22)23-7-5-13(18)16-6-1-2-10(16)14(19)20/h3-4,8,10H,1-2,5-7H2,(H,19,20)/t10-/m0/s1
InChIKeyGQONONNATKSGNO-JTQLQIEISA-N
MW342.74 g/mol
LogP2.09
Rot. Bonds6

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

(2S)-1-[3-(4-chloro-2-nitrophenoxy)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 119366270) has the molecular formula C14H15ClN2O6 and a molecular weight of 342.74 g/mol. Its IUPAC name is (2S)-1-[3-(4-chloro-2-nitrophenoxy)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-(4-chloro-2-nitrophenoxy)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID119366270
Molecular FormulaC14H15ClN2O6
Molecular Weight342.74 g/mol
Exact Mass342.06
IUPAC Name(2S)-1-[3-(4-chloro-2-nitrophenoxy)propanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)CCOc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15ClN2O6/c15-9-3-4-12(11(8-9)17(21)22)23-7-5-13(18)16-6-1-2-10(16)14(19)20/h3-4,8,10H,1-2,5-7H2,(H,19,20)/t10-/m0/s1
InChIKeyGQONONNATKSGNO-JTQLQIEISA-N
XLogP2.09
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.74
LogP ≤ 52.09
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

(2S)-1-[3-(2,4-dichlorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365280
1-[3-(4-chloro-2-nitrophenoxy)propanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122113506
(2S)-1-[3-(4-chlorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 92924493
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-chloro-2-nitrophenoxy)ethanone
CID 78622749
3-(4-chloro-2-nitrophenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one
CID 119623516
(2S)-1-[[4-(4-chloro-2-nitrophenoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038736
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chloro-2-nitrophenoxy)propan-1-one
CID 119663099
(2R)-1-[3-(2-fluorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922238
1-[2-(2-bromo-4-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 43092076
3-(4-chloro-2-nitrophenoxy)-N-piperidin-3-ylpropanamide;hydrochloride
CID 119426675
1-(4-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 19624574
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-chloro-2-nitrophenoxy)propan-1-one;hydrochloride
CID 120809856

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(4-chloro-2-nitrophenoxy)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-(4-chloro-2-nitrophenoxy)propanoyl]pyrrolidine-2-carboxylic acid (CID 119366270) is (2S)-1-[3-(4-chloro-2-nitrophenoxy)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-(4-chloro-2-nitrophenoxy)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-(4-chloro-2-nitrophenoxy)propanoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)CCOc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of (2S)-1-[3-(4-chloro-2-nitrophenoxy)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GQONONNATKSGNO-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15ClN2O6/c15-9-3-4-12(11(8-9)17(21)22)23-7-5-13(18)16-6-1-2-10(16)14(19)20/h3-4,8,10H,1-2,5-7H2,(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-1-[3-(4-chloro-2-nitrophenoxy)propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-(4-chloro-2-nitrophenoxy)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 342.74 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(4-chloro-2-nitrophenoxy)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119366270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).