4-(3-chloropropylcarbamoylamino)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid

C18H24ClN3O5 — CID 18792967

IUPAC4-(3-chloropropylcarbamoylamino)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
SMILESO=C(NCCCCl)NC1CCN(C(=O)OCc2ccccc2)C(C(=O)O)C1
InChIInChI=1S/C18H24ClN3O5/c19-8-4-9-20-17(25)21-14-7-10-22(15(11-14)16(23)24)18(26)27-12-13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2,(H,23,24)(H2,20,21,25)
InChIKeyOCFJYTWVLUDLPA-UHFFFAOYSA-N
MW397.86 g/mol
LogP2.17
Rot. Bonds7

About 4-(3-chloropropylcarbamoylamino)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid

4-(3-chloropropylcarbamoylamino)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid (PubChem CID 18792967) has the molecular formula C18H24ClN3O5 and a molecular weight of 397.86 g/mol. Its IUPAC name is 4-(3-chloropropylcarbamoylamino)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-chloropropylcarbamoylamino)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
PubChem CID18792967
Molecular FormulaC18H24ClN3O5
Molecular Weight397.86 g/mol
Exact Mass397.14
IUPAC Name4-(3-chloropropylcarbamoylamino)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
SMILESO=C(NCCCCl)NC1CCN(C(=O)OCc2ccccc2)C(C(=O)O)C1
InChIInChI=1S/C18H24ClN3O5/c19-8-4-9-20-17(25)21-14-7-10-22(15(11-14)16(23)24)18(26)27-12-13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2,(H,23,24)(H2,20,21,25)
InChIKeyOCFJYTWVLUDLPA-UHFFFAOYSA-N
XLogP2.17
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 45043186
(2R,4S)-4-tert-butyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 15485548
benzyl (2S)-2-(cyclopentylcarbamoyl)pyrrolidine-1-carboxylate
CID 759070
benzyl (2S)-2-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate
CID 59893762
1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]azetidine-2-carboxylic acid
CID 14499798
(2R,4S)-1-phenylmethoxycarbonylpyrrolidine-2,4-dicarboxylic acid
CID 18391508
benzyl 2-[4-(cyclohexylcarbamoylamino)butanoylamino]acetate
CID 16614928
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
(2S,4R)-1-phenylmethoxycarbonyl-4-propylpyrrolidine-2-carboxylic acid
CID 22802136
benzyl (2S)-2-(aminomethylcarbamoyl)pyrrolidine-1-carboxylate
CID 90822117
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
benzyl 4-(2-chloroethylcarbamoyl)piperidine-1-carboxylate
CID 3416715

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropylcarbamoylamino)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid?
The IUPAC name of 4-(3-chloropropylcarbamoylamino)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid (CID 18792967) is 4-(3-chloropropylcarbamoylamino)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid.
What is the SMILES notation for 4-(3-chloropropylcarbamoylamino)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid?
The canonical SMILES for 4-(3-chloropropylcarbamoylamino)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid is O=C(NCCCCl)NC1CCN(C(=O)OCc2ccccc2)C(C(=O)O)C1.
What is the InChIKey of 4-(3-chloropropylcarbamoylamino)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid?
The InChIKey is OCFJYTWVLUDLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O5/c19-8-4-9-20-17(25)21-14-7-10-22(15(11-14)16(23)24)18(26)27-12-13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2,(H,23,24)(H2,20,21,25).
What are the key properties of 4-(3-chloropropylcarbamoylamino)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid?
4-(3-chloropropylcarbamoylamino)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid has a molecular weight of 397.86 g/mol, XLogP of 2.17, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropylcarbamoylamino)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 18792967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).