tert-butyl 4-[(2-chloro-5-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate

C19H25ClN2O5 — CID 110424428

IUPACtert-butyl 4-[(2-chloro-5-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C19H25ClN2O5/c1-19(2,3)27-18(25)22-9-7-12(8-10-22)16(23)21-15-11-13(17(24)26-4)5-6-14(15)20/h5-6,11-12H,7-10H2,1-4H3,(H,21,23)
InChIKeyCCFKPRYGMCXWCV-UHFFFAOYSA-N
MW396.87 g/mol
LogP3.71
Rot. Bonds3

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

tert-butyl 4-[(2-chloro-5-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate (PubChem CID 110424428) has the molecular formula C19H25ClN2O5 and a molecular weight of 396.87 g/mol. Its IUPAC name is tert-butyl 4-[(2-chloro-5-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-chloro-5-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
PubChem CID110424428
Molecular FormulaC19H25ClN2O5
Molecular Weight396.87 g/mol
Exact Mass396.15
IUPAC Nametert-butyl 4-[(2-chloro-5-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C19H25ClN2O5/c1-19(2,3)27-18(25)22-9-7-12(8-10-22)16(23)21-15-11-13(17(24)26-4)5-6-14(15)20/h5-6,11-12H,7-10H2,1-4H3,(H,21,23)
InChIKeyCCFKPRYGMCXWCV-UHFFFAOYSA-N
XLogP3.71
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-chloro-3-[[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]amino]benzoate
CID 18155717
methyl 4-chloro-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]benzoate
CID 55338664
methyl 4-chloro-3-[[1-(propan-2-ylcarbamoyl)piperidine-4-carbonyl]amino]benzoate
CID 113008037
methyl 4-chloro-3-[[1-(3-methylbutanoyl)piperidine-4-carbonyl]amino]benzoate
CID 113008032
methyl 4-chloro-3-[(1,1-dioxothiane-4-carbonyl)amino]benzoate
CID 110861821
tert-butyl 4-[(3-fluoro-5-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 146484876
tert-butyl 4-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 39966282
methyl 4-chloro-3-[(1-methylpiperidine-3-carbonyl)amino]benzoate
CID 110861816
methyl 4-chloro-3-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate
CID 109149474
tert-butyl 4-[(2-methoxy-5-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 29206094
tert-butyl 4-[(2,4-difluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 9209463
tert-butyl 4-[[(2,5-dichlorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 9375528

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-chloro-5-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-chloro-5-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate (CID 110424428) is tert-butyl 4-[(2-chloro-5-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-chloro-5-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-chloro-5-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate is COC(=O)c1ccc(Cl)c(NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[(2-chloro-5-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is CCFKPRYGMCXWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O5/c1-19(2,3)27-18(25)22-9-7-12(8-10-22)16(23)21-15-11-13(17(24)26-4)5-6-14(15)20/h5-6,11-12H,7-10H2,1-4H3,(H,21,23).
What are the key properties of tert-butyl 4-[(2-chloro-5-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[(2-chloro-5-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 396.87 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-chloro-5-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 110424428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).