tert-butyl (2S)-2-[(3R)-3-cyano-4-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]butanoyl]piperidine-1-carboxylate

C29H33N3O5 — CID 58392900

IUPACtert-butyl (2S)-2-[(3R)-3-cyano-4-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]butanoyl]piperidine-1-carboxylate
SMILESCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)CC(=O)[C@@H]4CCCCN4C(=O)OC(C)(C)C)cc3)cc21
InChIInChI=1S/C29H33N3O5/c1-29(2,3)37-28(35)32-14-6-5-7-23(32)25(33)16-20(18-30)15-19-8-10-21(11-9-19)22-12-13-26-24(17-22)31(4)27(34)36-26/h8-13,17,20,23H,5-7,14-16H2,1-4H3/t20-,23+/m1/s1
InChIKeyBUYNGJQAKVRVIO-OFNKIYASSA-N
MW503.60 g/mol
LogP5.23
Rot. Bonds6

About tert-butyl (2S)-2-[(3R)-3-cyano-4-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]butanoyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[(3R)-3-cyano-4-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]butanoyl]piperidine-1-carboxylate (PubChem CID 58392900) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3R)-3-cyano-4-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]butanoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3R)-3-cyano-4-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]butanoyl]piperidine-1-carboxylate
PubChem CID58392900
Molecular FormulaC29H33N3O5
Molecular Weight503.60 g/mol
Exact Mass503.24
IUPAC Nametert-butyl (2S)-2-[(3R)-3-cyano-4-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]butanoyl]piperidine-1-carboxylate
SMILESCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)CC(=O)[C@@H]4CCCCN4C(=O)OC(C)(C)C)cc3)cc21
InChIInChI=1S/C29H33N3O5/c1-29(2,3)37-28(35)32-14-6-5-7-23(32)25(33)16-20(18-30)15-19-8-10-21(11-9-19)22-12-13-26-24(17-22)31(4)27(34)36-26/h8-13,17,20,23H,5-7,14-16H2,1-4H3/t20-,23+/m1/s1
InChIKeyBUYNGJQAKVRVIO-OFNKIYASSA-N
XLogP5.23
TPSA105.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (2S)-2-[(3R)-3-cyano-4-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]butanoyl]-1,4-oxazepane-4-carboxylate
CID 149316850
tert-butyl 3-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 176948224
N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]cyclohexanecarboxamide
CID 170754468
tert-butyl N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamate
CID 118260031
tert-butyl N-[1-[2-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]-2-oxoethyl]cyclohexyl]carbamate
CID 170754175
tert-butyl 2-[[(1S)-1-cyano-2-(4-iodophenyl)ethyl]carbamoyl]piperidine-1-carboxylate
CID 67268662
tert-butyl N-[3-[2-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]-2-oxoethyl]-1,1-dioxothiolan-3-yl]carbamate
CID 170754721
bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-acetylpiperidine-1-carboxylate
CID 68919056
ethane;3-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]-2-(methylsulfanylamino)propanenitrile
CID 170754542
tert-butyl 2-[[1-amino-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-6-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 76700726
tert-butyl (2S)-2-[[(1S)-1-cyano-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrimidin-5-yl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
CID 162738611
tert-butyl N-[(1S)-1-cyano-2-[5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)thiophen-2-yl]ethyl]carbamate
CID 162738707

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3R)-3-cyano-4-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]butanoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(3R)-3-cyano-4-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]butanoyl]piperidine-1-carboxylate (CID 58392900) is tert-butyl (2S)-2-[(3R)-3-cyano-4-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]butanoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(3R)-3-cyano-4-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]butanoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(3R)-3-cyano-4-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]butanoyl]piperidine-1-carboxylate is Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)CC(=O)[C@@H]4CCCCN4C(=O)OC(C)(C)C)cc3)cc21.
What is the InChIKey of tert-butyl (2S)-2-[(3R)-3-cyano-4-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]butanoyl]piperidine-1-carboxylate?
The InChIKey is BUYNGJQAKVRVIO-OFNKIYASSA-N. The full InChI is InChI=1S/C29H33N3O5/c1-29(2,3)37-28(35)32-14-6-5-7-23(32)25(33)16-20(18-30)15-19-8-10-21(11-9-19)22-12-13-26-24(17-22)31(4)27(34)36-26/h8-13,17,20,23H,5-7,14-16H2,1-4H3/t20-,23+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(3R)-3-cyano-4-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]butanoyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[(3R)-3-cyano-4-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]butanoyl]piperidine-1-carboxylate has a molecular weight of 503.60 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(3R)-3-cyano-4-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]butanoyl]piperidine-1-carboxylate is sourced from PubChem (CID 58392900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).