(3R)-3-[(R)-2-azidoethoxy-(3-chlorophenyl)methyl]piperidine-1-carboxylic acid

C15H19ClN4O3 — CID 141201727

IUPAC(3R)-3-[(R)-2-azidoethoxy-(3-chlorophenyl)methyl]piperidine-1-carboxylic acid
SMILES[N-]=[N+]=NCCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)O)C1
InChIInChI=1S/C15H19ClN4O3/c16-13-5-1-3-11(9-13)14(23-8-6-18-19-17)12-4-2-7-20(10-12)15(21)22/h1,3,5,9,12,14H,2,4,6-8,10H2,(H,21,22)/t12-,14+/m1/s1
InChIKeyHRLMWKNWPMSZQN-OCCSQVGLSA-N
MW338.80 g/mol
LogP4.10
Rot. Bonds6

About (3R)-3-[(R)-2-azidoethoxy-(3-chlorophenyl)methyl]piperidine-1-carboxylic acid

(3R)-3-[(R)-2-azidoethoxy-(3-chlorophenyl)methyl]piperidine-1-carboxylic acid (PubChem CID 141201727) has the molecular formula C15H19ClN4O3 and a molecular weight of 338.80 g/mol. Its IUPAC name is (3R)-3-[(R)-2-azidoethoxy-(3-chlorophenyl)methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[(R)-2-azidoethoxy-(3-chlorophenyl)methyl]piperidine-1-carboxylic acid
PubChem CID141201727
Molecular FormulaC15H19ClN4O3
Molecular Weight338.80 g/mol
Exact Mass338.11
IUPAC Name(3R)-3-[(R)-2-azidoethoxy-(3-chlorophenyl)methyl]piperidine-1-carboxylic acid
SMILES[N-]=[N+]=NCCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)O)C1
InChIInChI=1S/C15H19ClN4O3/c16-13-5-1-3-11(9-13)14(23-8-6-18-19-17)12-4-2-7-20(10-12)15(21)22/h1,3,5,9,12,14H,2,4,6-8,10H2,(H,21,22)/t12-,14+/m1/s1
InChIKeyHRLMWKNWPMSZQN-OCCSQVGLSA-N
XLogP4.10
TPSA98.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-[(R)-(3-chlorophenyl)-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethoxy]methyl]piperidine-1-carboxylic acid
CID 141177743
3-[1-amino-2-(3-chlorophenyl)ethyl]piperidine-1-carboxylic acid
CID 141133176
3-[(R)-2-aminoethoxy-(3-chloro-5-fluorophenyl)methyl]piperidine-1-carboxylic acid
CID 69266324
3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxylic acid
CID 66862259
2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl-methylcarbamic acid
CID 69266367
butyl 3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate
CID 89497232
2-[(3-chlorophenyl)-[1-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl carbamate
CID 68712445
2-[(R)-[(3R)-1-[[(2S,3R)-3-amino-1-cyclohexylbutan-2-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethylcarbamic acid
CID 68717033
tert-butyl (3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carboxylate
CID 59201433
2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid
CID 68710025
tert-butyl 3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]azepane-1-carboxylate
CID 68708683
methyl N-[2-[(3-chlorophenyl)-[(3R)-1-[[(1R,2R)-1-cyclopentyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 68712609

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(R)-2-azidoethoxy-(3-chlorophenyl)methyl]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[(R)-2-azidoethoxy-(3-chlorophenyl)methyl]piperidine-1-carboxylic acid (CID 141201727) is (3R)-3-[(R)-2-azidoethoxy-(3-chlorophenyl)methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[(R)-2-azidoethoxy-(3-chlorophenyl)methyl]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[(R)-2-azidoethoxy-(3-chlorophenyl)methyl]piperidine-1-carboxylic acid is [N-]=[N+]=NCCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)O)C1.
What is the InChIKey of (3R)-3-[(R)-2-azidoethoxy-(3-chlorophenyl)methyl]piperidine-1-carboxylic acid?
The InChIKey is HRLMWKNWPMSZQN-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H19ClN4O3/c16-13-5-1-3-11(9-13)14(23-8-6-18-19-17)12-4-2-7-20(10-12)15(21)22/h1,3,5,9,12,14H,2,4,6-8,10H2,(H,21,22)/t12-,14+/m1/s1.
What are the key properties of (3R)-3-[(R)-2-azidoethoxy-(3-chlorophenyl)methyl]piperidine-1-carboxylic acid?
(3R)-3-[(R)-2-azidoethoxy-(3-chlorophenyl)methyl]piperidine-1-carboxylic acid has a molecular weight of 338.80 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(R)-2-azidoethoxy-(3-chlorophenyl)methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 141201727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).