tert-butyl (3S)-3-[(3-chloro-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate

C27H31ClN4O5 — CID 140933943

IUPACtert-butyl (3S)-3-[(3-chloro-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](N(C(=O)c2ccc(C3=NOC(C)(C)C3=O)cc2)c2ncccc2Cl)C1
InChIInChI=1S/C27H31ClN4O5/c1-26(2,3)36-25(35)31-15-7-8-19(16-31)32(23-20(28)9-6-14-29-23)24(34)18-12-10-17(11-13-18)21-22(33)27(4,5)37-30-21/h6,9-14,19H,7-8,15-16H2,1-5H3/t19-/m0/s1
InChIKeyRBUMYNXBLKRBLU-IBGZPJMESA-N
MW527.02 g/mol
LogP4.86
Rot. Bonds4

About tert-butyl (3S)-3-[(3-chloro-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[(3-chloro-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate (PubChem CID 140933943) has the molecular formula C27H31ClN4O5 and a molecular weight of 527.02 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(3-chloro-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(3-chloro-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate
PubChem CID140933943
Molecular FormulaC27H31ClN4O5
Molecular Weight527.02 g/mol
Exact Mass526.20
IUPAC Nametert-butyl (3S)-3-[(3-chloro-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](N(C(=O)c2ccc(C3=NOC(C)(C)C3=O)cc2)c2ncccc2Cl)C1
InChIInChI=1S/C27H31ClN4O5/c1-26(2,3)36-25(35)31-15-7-8-19(16-31)32(23-20(28)9-6-14-29-23)24(34)18-12-10-17(11-13-18)21-22(33)27(4,5)37-30-21/h6,9-14,19H,7-8,15-16H2,1-5H3/t19-/m0/s1
InChIKeyRBUMYNXBLKRBLU-IBGZPJMESA-N
XLogP4.86
TPSA101.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.02
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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Pcsk9-IN-31
CID 140933893
US10513514, Number 23
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US10513514, Number 4
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US10513514, Number 13
CID 140933915
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CID 140933921
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CID 140933927

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(3-chloro-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(3-chloro-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate (CID 140933943) is tert-butyl (3S)-3-[(3-chloro-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(3-chloro-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(3-chloro-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](N(C(=O)c2ccc(C3=NOC(C)(C)C3=O)cc2)c2ncccc2Cl)C1.
What is the InChIKey of tert-butyl (3S)-3-[(3-chloro-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate?
The InChIKey is RBUMYNXBLKRBLU-IBGZPJMESA-N. The full InChI is InChI=1S/C27H31ClN4O5/c1-26(2,3)36-25(35)31-15-7-8-19(16-31)32(23-20(28)9-6-14-29-23)24(34)18-12-10-17(11-13-18)21-22(33)27(4,5)37-30-21/h6,9-14,19H,7-8,15-16H2,1-5H3/t19-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(3-chloro-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(3-chloro-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 527.02 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(3-chloro-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 140933943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).