tert-butyl 3-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate

C27H30N4O5 — CID 176948224

IUPACtert-butyl 3-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)C4CCN(C(=O)OC(C)(C)C)C4)cc3)cc21
InChIInChI=1S/C27H30N4O5/c1-27(2,3)36-26(34)31-12-11-20(16-31)24(32)29-21(15-28)13-17-5-7-18(8-6-17)19-9-10-23-22(14-19)30(4)25(33)35-23/h5-10,14,20-21H,11-13,16H2,1-4H3,(H,29,32)/t20?,21-/m0/s1
InChIKeyYYISBMBHMZWCEM-LBAQZLPGSA-N
MW490.56 g/mol
LogP3.61
Rot. Bonds5

About tert-butyl 3-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 176948224) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is tert-butyl 3-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID176948224
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC Nametert-butyl 3-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)C4CCN(C(=O)OC(C)(C)C)C4)cc3)cc21
InChIInChI=1S/C27H30N4O5/c1-27(2,3)36-26(34)31-12-11-20(16-31)24(32)29-21(15-28)13-17-5-7-18(8-6-17)19-9-10-23-22(14-19)30(4)25(33)35-23/h5-10,14,20-21H,11-13,16H2,1-4H3,(H,29,32)/t20?,21-/m0/s1
InChIKeyYYISBMBHMZWCEM-LBAQZLPGSA-N
XLogP3.61
TPSA117.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 3-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate is Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)C4CCN(C(=O)OC(C)(C)C)C4)cc3)cc21.
What is the InChIKey of tert-butyl 3-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is YYISBMBHMZWCEM-LBAQZLPGSA-N. The full InChI is InChI=1S/C27H30N4O5/c1-27(2,3)36-26(34)31-12-11-20(16-31)24(32)29-21(15-28)13-17-5-7-18(8-6-17)19-9-10-23-22(14-19)30(4)25(33)35-23/h5-10,14,20-21H,11-13,16H2,1-4H3,(H,29,32)/t20?,21-/m0/s1.
What are the key properties of tert-butyl 3-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 490.56 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 176948224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).