tert-butyl (2R)-2-[(3-methoxycarbonyl-4-methylphenyl)-methylcarbamoyl]piperidine-1-carboxylate

C21H30N2O5 — CID 171792247

IUPACtert-butyl (2R)-2-[(3-methoxycarbonyl-4-methylphenyl)-methylcarbamoyl]piperidine-1-carboxylate
SMILESCOC(=O)c1cc(N(C)C(=O)[C@H]2CCCCN2C(=O)OC(C)(C)C)ccc1C
InChIInChI=1S/C21H30N2O5/c1-14-10-11-15(13-16(14)19(25)27-6)22(5)18(24)17-9-7-8-12-23(17)20(26)28-21(2,3)4/h10-11,13,17H,7-9,12H2,1-6H3/t17-/m1/s1
InChIKeyNWQTZZPGVGYEOG-QGZVFWFLSA-N
MW390.48 g/mol
LogP3.53
Rot. Bonds3

About tert-butyl (2R)-2-[(3-methoxycarbonyl-4-methylphenyl)-methylcarbamoyl]piperidine-1-carboxylate

tert-butyl (2R)-2-[(3-methoxycarbonyl-4-methylphenyl)-methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 171792247) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(3-methoxycarbonyl-4-methylphenyl)-methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(3-methoxycarbonyl-4-methylphenyl)-methylcarbamoyl]piperidine-1-carboxylate
PubChem CID171792247
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Nametert-butyl (2R)-2-[(3-methoxycarbonyl-4-methylphenyl)-methylcarbamoyl]piperidine-1-carboxylate
SMILESCOC(=O)c1cc(N(C)C(=O)[C@H]2CCCCN2C(=O)OC(C)(C)C)ccc1C
InChIInChI=1S/C21H30N2O5/c1-14-10-11-15(13-16(14)19(25)27-6)22(5)18(24)17-9-7-8-12-23(17)20(26)28-21(2,3)4/h10-11,13,17H,7-9,12H2,1-6H3/t17-/m1/s1
InChIKeyNWQTZZPGVGYEOG-QGZVFWFLSA-N
XLogP3.53
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate
CID 10635916
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-acetylpiperidine-1-carboxylate
CID 68919056
tert-butyl (2R)-2-[[1-(4-methoxycarbonylphenyl)cyclopropyl]carbamoyl]piperidine-1-carboxylate
CID 86731619
tert-butyl (2S)-2-[(2,5-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 97167054
tert-butyl (2R)-2-[(4-methoxycarbonylphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 98990393
tert-butyl (2R)-2-[(3-fluorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 97167079
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
tert-butyl (2S)-2-(2-chloroacetyl)piperidine-1-carboxylate
CID 91971112
tert-butyl 2-(tert-butylcarbamoyl)piperidine-1-carboxylate
CID 100994535
tert-butyl (2R)-2-(2-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 53469483

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(3-methoxycarbonyl-4-methylphenyl)-methylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(3-methoxycarbonyl-4-methylphenyl)-methylcarbamoyl]piperidine-1-carboxylate (CID 171792247) is tert-butyl (2R)-2-[(3-methoxycarbonyl-4-methylphenyl)-methylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(3-methoxycarbonyl-4-methylphenyl)-methylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(3-methoxycarbonyl-4-methylphenyl)-methylcarbamoyl]piperidine-1-carboxylate is COC(=O)c1cc(N(C)C(=O)[C@H]2CCCCN2C(=O)OC(C)(C)C)ccc1C.
What is the InChIKey of tert-butyl (2R)-2-[(3-methoxycarbonyl-4-methylphenyl)-methylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is NWQTZZPGVGYEOG-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-14-10-11-15(13-16(14)19(25)27-6)22(5)18(24)17-9-7-8-12-23(17)20(26)28-21(2,3)4/h10-11,13,17H,7-9,12H2,1-6H3/t17-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(3-methoxycarbonyl-4-methylphenyl)-methylcarbamoyl]piperidine-1-carboxylate?
tert-butyl (2R)-2-[(3-methoxycarbonyl-4-methylphenyl)-methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 390.48 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(3-methoxycarbonyl-4-methylphenyl)-methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 171792247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).