tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-[2-(ethoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate

C22H32ClFN2O5 — CID 58017379

IUPACtert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-[2-(ethoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)NCCO[C@@H](c1cc(F)cc(Cl)c1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H32ClFN2O5/c1-5-29-20(27)25-8-10-30-19(16-11-17(23)13-18(24)12-16)15-7-6-9-26(14-15)21(28)31-22(2,3)4/h11-13,15,19H,5-10,14H2,1-4H3,(H,25,27)/t15-,19-/m1/s1
InChIKeyNLFWMNDJPLJBBX-DNVCBOLYSA-N
MW458.96 g/mol
LogP4.93
Rot. Bonds7

About tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-[2-(ethoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-[2-(ethoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate (PubChem CID 58017379) has the molecular formula C22H32ClFN2O5 and a molecular weight of 458.96 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-[2-(ethoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-[2-(ethoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate
PubChem CID58017379
Molecular FormulaC22H32ClFN2O5
Molecular Weight458.96 g/mol
Exact Mass458.20
IUPAC Nametert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-[2-(ethoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)NCCO[C@@H](c1cc(F)cc(Cl)c1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H32ClFN2O5/c1-5-29-20(27)25-8-10-30-19(16-11-17(23)13-18(24)12-16)15-7-6-9-26(14-15)21(28)31-22(2,3)4/h11-13,15,19H,5-10,14H2,1-4H3,(H,25,27)/t15-,19-/m1/s1
InChIKeyNLFWMNDJPLJBBX-DNVCBOLYSA-N
XLogP4.93
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.96
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-[2-(ethoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-[2-(ethoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate (CID 58017379) is tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-[2-(ethoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-[2-(ethoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-[2-(ethoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate is CCOC(=O)NCCO[C@@H](c1cc(F)cc(Cl)c1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-[2-(ethoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate?
The InChIKey is NLFWMNDJPLJBBX-DNVCBOLYSA-N. The full InChI is InChI=1S/C22H32ClFN2O5/c1-5-29-20(27)25-8-10-30-19(16-11-17(23)13-18(24)12-16)15-7-6-9-26(14-15)21(28)31-22(2,3)4/h11-13,15,19H,5-10,14H2,1-4H3,(H,25,27)/t15-,19-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-[2-(ethoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-[2-(ethoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate has a molecular weight of 458.96 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-[2-(ethoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58017379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).