(4-chloronaphthalen-1-yl) (3R)-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate

C20H23ClN2O3 — CID 97185950

IUPAC(4-chloronaphthalen-1-yl) (3R)-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate
SMILESCC(C)NC(=O)N1CCC[C@@H](C(=O)Oc2ccc(Cl)c3ccccc23)C1
InChIInChI=1S/C20H23ClN2O3/c1-13(2)22-20(25)23-11-5-6-14(12-23)19(24)26-18-10-9-17(21)15-7-3-4-8-16(15)18/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3,(H,22,25)/t14-/m1/s1
InChIKeyIHXAGDSTTCYHBP-CQSZACIVSA-N
MW374.87 g/mol
LogP4.23
Rot. Bonds3

About (4-chloronaphthalen-1-yl) (3R)-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate

(4-chloronaphthalen-1-yl) (3R)-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate (PubChem CID 97185950) has the molecular formula C20H23ClN2O3 and a molecular weight of 374.87 g/mol. Its IUPAC name is (4-chloronaphthalen-1-yl) (3R)-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Name(4-chloronaphthalen-1-yl) (3R)-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate
PubChem CID97185950
Molecular FormulaC20H23ClN2O3
Molecular Weight374.87 g/mol
Exact Mass374.14
IUPAC Name(4-chloronaphthalen-1-yl) (3R)-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate
SMILESCC(C)NC(=O)N1CCC[C@@H](C(=O)Oc2ccc(Cl)c3ccccc23)C1
InChIInChI=1S/C20H23ClN2O3/c1-13(2)22-20(25)23-11-5-6-14(12-23)19(24)26-18-10-9-17(21)15-7-3-4-8-16(15)18/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3,(H,22,25)/t14-/m1/s1
InChIKeyIHXAGDSTTCYHBP-CQSZACIVSA-N
XLogP4.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chloronaphthalen-1-yl) (3R)-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate?
The IUPAC name of (4-chloronaphthalen-1-yl) (3R)-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate (CID 97185950) is (4-chloronaphthalen-1-yl) (3R)-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate.
What is the SMILES notation for (4-chloronaphthalen-1-yl) (3R)-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate?
The canonical SMILES for (4-chloronaphthalen-1-yl) (3R)-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate is CC(C)NC(=O)N1CCC[C@@H](C(=O)Oc2ccc(Cl)c3ccccc23)C1.
What is the InChIKey of (4-chloronaphthalen-1-yl) (3R)-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate?
The InChIKey is IHXAGDSTTCYHBP-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23ClN2O3/c1-13(2)22-20(25)23-11-5-6-14(12-23)19(24)26-18-10-9-17(21)15-7-3-4-8-16(15)18/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3,(H,22,25)/t14-/m1/s1.
What are the key properties of (4-chloronaphthalen-1-yl) (3R)-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate?
(4-chloronaphthalen-1-yl) (3R)-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate has a molecular weight of 374.87 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloronaphthalen-1-yl) (3R)-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate is sourced from PubChem (CID 97185950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).