1-[3-(4-chloro-2-nitrophenoxy)propanoyl]-6-methylpiperidine-3-carboxylic acid

C16H19ClN2O6 — CID 122113506

IUPAC1-[3-(4-chloro-2-nitrophenoxy)propanoyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)CCOc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19ClN2O6/c1-10-2-3-11(16(21)22)9-18(10)15(20)6-7-25-14-5-4-12(17)8-13(14)19(23)24/h4-5,8,10-11H,2-3,6-7,9H2,1H3,(H,21,22)
InChIKeyNXWZZBZLMNQYPU-UHFFFAOYSA-N
MW370.79 g/mol
LogP2.73
Rot. Bonds6

About 1-[3-(4-chloro-2-nitrophenoxy)propanoyl]-6-methylpiperidine-3-carboxylic acid

1-[3-(4-chloro-2-nitrophenoxy)propanoyl]-6-methylpiperidine-3-carboxylic acid (PubChem CID 122113506) has the molecular formula C16H19ClN2O6 and a molecular weight of 370.79 g/mol. Its IUPAC name is 1-[3-(4-chloro-2-nitrophenoxy)propanoyl]-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-chloro-2-nitrophenoxy)propanoyl]-6-methylpiperidine-3-carboxylic acid
PubChem CID122113506
Molecular FormulaC16H19ClN2O6
Molecular Weight370.79 g/mol
Exact Mass370.09
IUPAC Name1-[3-(4-chloro-2-nitrophenoxy)propanoyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)CCOc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19ClN2O6/c1-10-2-3-11(16(21)22)9-18(10)15(20)6-7-25-14-5-4-12(17)8-13(14)19(23)24/h4-5,8,10-11H,2-3,6-7,9H2,1H3,(H,21,22)
InChIKeyNXWZZBZLMNQYPU-UHFFFAOYSA-N
XLogP2.73
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.79
LogP ≤ 52.73
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-(4-chloro-2-nitrophenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119366270
3-(4-chloro-2-nitrophenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one
CID 119623516
1-[3-(4-methoxyphenoxy)propanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122083922
1-(3-methoxy-4-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid
CID 122083688
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chloro-2-nitrophenoxy)propan-1-one
CID 119663099
3-(4-chloro-2-nitrophenoxy)-N-methyl-N-piperidin-4-ylpropanamide
CID 119442830
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride
CID 119574074
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-chloro-2-nitrophenoxy)propan-1-one;hydrochloride
CID 120809856
2-(4-chloro-2-nitrophenoxy)acetic acid
CID 715650
3-(4-chloro-2-nitrophenoxy)propan-1-ol
CID 43509924
1-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122113304
3-(4-chloro-2-nitrophenoxy)-N-piperidin-3-ylpropanamide;hydrochloride
CID 119426675

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-2-nitrophenoxy)propanoyl]-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[3-(4-chloro-2-nitrophenoxy)propanoyl]-6-methylpiperidine-3-carboxylic acid (CID 122113506) is 1-[3-(4-chloro-2-nitrophenoxy)propanoyl]-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(4-chloro-2-nitrophenoxy)propanoyl]-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(4-chloro-2-nitrophenoxy)propanoyl]-6-methylpiperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1C(=O)CCOc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 1-[3-(4-chloro-2-nitrophenoxy)propanoyl]-6-methylpiperidine-3-carboxylic acid?
The InChIKey is NXWZZBZLMNQYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O6/c1-10-2-3-11(16(21)22)9-18(10)15(20)6-7-25-14-5-4-12(17)8-13(14)19(23)24/h4-5,8,10-11H,2-3,6-7,9H2,1H3,(H,21,22).
What are the key properties of 1-[3-(4-chloro-2-nitrophenoxy)propanoyl]-6-methylpiperidine-3-carboxylic acid?
1-[3-(4-chloro-2-nitrophenoxy)propanoyl]-6-methylpiperidine-3-carboxylic acid has a molecular weight of 370.79 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-2-nitrophenoxy)propanoyl]-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122113506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).