tert-butyl-[(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]butan-2-yl]carbamic acid

C25H27ClN4O4 — CID 67062654

IUPACtert-butyl-[(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]butan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H](CCn1cc(-c2ccc3[nH]c(=O)oc3c2)cn1)Cc1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN4O4/c1-25(2,3)30(24(32)33)20(12-16-4-7-19(26)8-5-16)10-11-29-15-18(14-27-29)17-6-9-21-22(13-17)34-23(31)28-21/h4-9,13-15,20H,10-12H2,1-3H3,(H,28,31)(H,32,33)/t20-/m1/s1
InChIKeyKKDWLWXGBQNFJM-HXUWFJFHSA-N
MW482.97 g/mol
LogP5.42
Rot. Bonds7

About tert-butyl-[(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]butan-2-yl]carbamic acid

tert-butyl-[(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]butan-2-yl]carbamic acid (PubChem CID 67062654) has the molecular formula C25H27ClN4O4 and a molecular weight of 482.97 g/mol. Its IUPAC name is tert-butyl-[(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]butan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]butan-2-yl]carbamic acid
PubChem CID67062654
Molecular FormulaC25H27ClN4O4
Molecular Weight482.97 g/mol
Exact Mass482.17
IUPAC Nametert-butyl-[(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]butan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H](CCn1cc(-c2ccc3[nH]c(=O)oc3c2)cn1)Cc1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN4O4/c1-25(2,3)30(24(32)33)20(12-16-4-7-19(26)8-5-16)10-11-29-15-18(14-27-29)17-6-9-21-22(13-17)34-23(31)28-21/h4-9,13-15,20H,10-12H2,1-3H3,(H,28,31)(H,32,33)/t20-/m1/s1
InChIKeyKKDWLWXGBQNFJM-HXUWFJFHSA-N
XLogP5.42
TPSA104.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.97
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]butan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]butan-2-yl]carbamic acid (CID 67062654) is tert-butyl-[(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]butan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]butan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]butan-2-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@H](CCn1cc(-c2ccc3[nH]c(=O)oc3c2)cn1)Cc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl-[(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]butan-2-yl]carbamic acid?
The InChIKey is KKDWLWXGBQNFJM-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H27ClN4O4/c1-25(2,3)30(24(32)33)20(12-16-4-7-19(26)8-5-16)10-11-29-15-18(14-27-29)17-6-9-21-22(13-17)34-23(31)28-21/h4-9,13-15,20H,10-12H2,1-3H3,(H,28,31)(H,32,33)/t20-/m1/s1.
What are the key properties of tert-butyl-[(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]butan-2-yl]carbamic acid?
tert-butyl-[(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]butan-2-yl]carbamic acid has a molecular weight of 482.97 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]butan-2-yl]carbamic acid is sourced from PubChem (CID 67062654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).