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

C28H33ClN4O5 — CID 140933944

IUPACtert-butyl (3R)-3-[(3-chloro-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-3-methylbenzoyl]amino]piperidine-1-carboxylate
SMILESCc1cc(C(=O)N(c2ncccc2Cl)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)ccc1C1=NOC(C)(C)C1=O
InChIInChI=1S/C28H33ClN4O5/c1-17-15-18(11-12-20(17)22-23(34)28(5,6)38-31-22)25(35)33(24-21(29)10-7-13-30-24)19-9-8-14-32(16-19)26(36)37-27(2,3)4/h7,10-13,15,19H,8-9,14,16H2,1-6H3/t19-/m1/s1
InChIKeyUXMLZBOAMJYWLQ-LJQANCHMSA-N
MW541.05 g/mol
LogP5.17
Rot. Bonds4

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

tert-butyl (3R)-3-[(3-chloro-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-3-methylbenzoyl]amino]piperidine-1-carboxylate (PubChem CID 140933944) has the molecular formula C28H33ClN4O5 and a molecular weight of 541.05 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(3-chloro-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-3-methylbenzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(3-chloro-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-3-methylbenzoyl]amino]piperidine-1-carboxylate
PubChem CID140933944
Molecular FormulaC28H33ClN4O5
Molecular Weight541.05 g/mol
Exact Mass540.21
IUPAC Nametert-butyl (3R)-3-[(3-chloro-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-3-methylbenzoyl]amino]piperidine-1-carboxylate
SMILESCc1cc(C(=O)N(c2ncccc2Cl)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)ccc1C1=NOC(C)(C)C1=O
InChIInChI=1S/C28H33ClN4O5/c1-17-15-18(11-12-20(17)22-23(34)28(5,6)38-31-22)25(35)33(24-21(29)10-7-13-30-24)19-9-8-14-32(16-19)26(36)37-27(2,3)4/h7,10-13,15,19H,8-9,14,16H2,1-6H3/t19-/m1/s1
InChIKeyUXMLZBOAMJYWLQ-LJQANCHMSA-N
XLogP5.17
TPSA101.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.05
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3R)-3-[(3-chloro-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-3-methylbenzoyl]amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-[(5-chloro-3-methyl-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate
CID 140933912
tert-butyl (3R)-3-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-(3,6-dimethyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 140933995
tert-butyl (3R)-3-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-(3-ethyl-2-pyridinyl)amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[(3-ethyl-2-pyridinyl)amino]piperidine-1-carboxylate;carbanide;3-chloro-4-ethylpyridine;4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-N-(3-ethyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]benzamide;tungsten
CID 159598674
tert-butyl (3R)-3-[(4-iodobenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
CID 172532357
N-(3-chloro-2-pyridinyl)-4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-methyl-N-piperidin-3-ylbenzamide
CID 140934009
methyl 5-[(6-chloro-8-methylisoquinolin-1-yl)-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamoyl]pyridine-2-carboxylate
CID 172532140
tert-butyl 3-[(2-chloropyridine-3-carbonyl)-methylamino]piperidine-1-carboxylate
CID 66570109
tert-butyl (3R)-3-[(8-methylisoquinolin-1-yl)-[4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate
CID 172533469
tert-butyl (3R)-3-[[4-[(4-chloro-1,3,5-triazin-2-yl)amino]-2-fluorobenzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
CID 172531896
N-(5-chloro-3-methyl-2-pyridinyl)-4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 140933927
tert-butyl 3-[[4-[5-[2-(1-ethoxycarbonyloxypropyl)tetrazol-5-yl]-1-methylpyrazol-4-yl]benzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 123659362
tert-butyl 3-[[4-[1-methyl-5-[2-(1-propan-2-yloxycarbonyloxypropyl)tetrazol-5-yl]pyrazol-4-yl]benzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 123895750

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(3-chloro-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-3-methylbenzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(3-chloro-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-3-methylbenzoyl]amino]piperidine-1-carboxylate (CID 140933944) is tert-butyl (3R)-3-[(3-chloro-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-3-methylbenzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(3-chloro-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-3-methylbenzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(3-chloro-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-3-methylbenzoyl]amino]piperidine-1-carboxylate is Cc1cc(C(=O)N(c2ncccc2Cl)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)ccc1C1=NOC(C)(C)C1=O.
What is the InChIKey of tert-butyl (3R)-3-[(3-chloro-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-3-methylbenzoyl]amino]piperidine-1-carboxylate?
The InChIKey is UXMLZBOAMJYWLQ-LJQANCHMSA-N. The full InChI is InChI=1S/C28H33ClN4O5/c1-17-15-18(11-12-20(17)22-23(34)28(5,6)38-31-22)25(35)33(24-21(29)10-7-13-30-24)19-9-8-14-32(16-19)26(36)37-27(2,3)4/h7,10-13,15,19H,8-9,14,16H2,1-6H3/t19-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(3-chloro-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-3-methylbenzoyl]amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(3-chloro-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-3-methylbenzoyl]amino]piperidine-1-carboxylate has a molecular weight of 541.05 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(3-chloro-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-3-methylbenzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 140933944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).