tert-butyl (2R)-2-[(4-chloro-2-ethoxycarbonyl-5-phenylphenyl)carbamoyl]piperidine-1-carboxylate

C26H31ClN2O5 — CID 69110564

IUPACtert-butyl (2R)-2-[(4-chloro-2-ethoxycarbonyl-5-phenylphenyl)carbamoyl]piperidine-1-carboxylate
SMILESCCOC(=O)c1cc(Cl)c(-c2ccccc2)cc1NC(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H31ClN2O5/c1-5-33-24(31)19-15-20(27)18(17-11-7-6-8-12-17)16-21(19)28-23(30)22-13-9-10-14-29(22)25(32)34-26(2,3)4/h6-8,11-12,15-16,22H,5,9-10,13-14H2,1-4H3,(H,28,30)/t22-/m1/s1
InChIKeyQBLQPJMMMBXOHE-JOCHJYFZSA-N
MW487.00 g/mol
LogP5.91
Rot. Bonds5

About tert-butyl (2R)-2-[(4-chloro-2-ethoxycarbonyl-5-phenylphenyl)carbamoyl]piperidine-1-carboxylate

tert-butyl (2R)-2-[(4-chloro-2-ethoxycarbonyl-5-phenylphenyl)carbamoyl]piperidine-1-carboxylate (PubChem CID 69110564) has the molecular formula C26H31ClN2O5 and a molecular weight of 487.00 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(4-chloro-2-ethoxycarbonyl-5-phenylphenyl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(4-chloro-2-ethoxycarbonyl-5-phenylphenyl)carbamoyl]piperidine-1-carboxylate
PubChem CID69110564
Molecular FormulaC26H31ClN2O5
Molecular Weight487.00 g/mol
Exact Mass486.19
IUPAC Nametert-butyl (2R)-2-[(4-chloro-2-ethoxycarbonyl-5-phenylphenyl)carbamoyl]piperidine-1-carboxylate
SMILESCCOC(=O)c1cc(Cl)c(-c2ccccc2)cc1NC(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H31ClN2O5/c1-5-33-24(31)19-15-20(27)18(17-11-7-6-8-12-17)16-21(19)28-23(30)22-13-9-10-14-29(22)25(32)34-26(2,3)4/h6-8,11-12,15-16,22H,5,9-10,13-14H2,1-4H3,(H,28,30)/t22-/m1/s1
InChIKeyQBLQPJMMMBXOHE-JOCHJYFZSA-N
XLogP5.91
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.00
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-chloro-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]phenyl]benzoic acid
CID 67373093
tert-butyl (2R)-2-(phenylcarbamoyl)piperidine-1-carboxylate
CID 52774591
tert-butyl 2-[(4-ethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110426719
tert-butyl (2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidine-1-carboxylate
CID 130292493
tert-butyl 2-[(4-chloro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3127525
tert-butyl (2S)-2-[(2,6-dichlorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 97173160
4-[4-(4-carboxyphenyl)-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]benzoic acid
CID 132962116
tert-butyl 2-(phenylmethoxycarbamoyl)piperidine-1-carboxylate
CID 60596105
tert-butyl (2R)-2-[(3-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 9138621
tert-butyl 2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876304
tert-butyl 2-[(3-acetamidophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 51149886
tert-butyl (2S)-2-[(2-methoxy-5-phenylmethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 10671409

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(4-chloro-2-ethoxycarbonyl-5-phenylphenyl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(4-chloro-2-ethoxycarbonyl-5-phenylphenyl)carbamoyl]piperidine-1-carboxylate (CID 69110564) is tert-butyl (2R)-2-[(4-chloro-2-ethoxycarbonyl-5-phenylphenyl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(4-chloro-2-ethoxycarbonyl-5-phenylphenyl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(4-chloro-2-ethoxycarbonyl-5-phenylphenyl)carbamoyl]piperidine-1-carboxylate is CCOC(=O)c1cc(Cl)c(-c2ccccc2)cc1NC(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(4-chloro-2-ethoxycarbonyl-5-phenylphenyl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is QBLQPJMMMBXOHE-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H31ClN2O5/c1-5-33-24(31)19-15-20(27)18(17-11-7-6-8-12-17)16-21(19)28-23(30)22-13-9-10-14-29(22)25(32)34-26(2,3)4/h6-8,11-12,15-16,22H,5,9-10,13-14H2,1-4H3,(H,28,30)/t22-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(4-chloro-2-ethoxycarbonyl-5-phenylphenyl)carbamoyl]piperidine-1-carboxylate?
tert-butyl (2R)-2-[(4-chloro-2-ethoxycarbonyl-5-phenylphenyl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 487.00 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(4-chloro-2-ethoxycarbonyl-5-phenylphenyl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 69110564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).