tert-butyl 1-[(3-amino-4-hydroxy-1,2-benzoxazol-6-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

C18H21N5O4 — CID 177114335

IUPACtert-butyl 1-[(3-amino-4-hydroxy-1,2-benzoxazol-6-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cnn(Cc3cc(O)c4c(N)noc4c3)c2C1
InChIInChI=1S/C18H21N5O4/c1-18(2,3)26-17(25)22-8-11-6-20-23(12(11)9-22)7-10-4-13(24)15-14(5-10)27-21-16(15)19/h4-6,24H,7-9H2,1-3H3,(H2,19,21)
InChIKeyKRPWUBBPOUHISH-UHFFFAOYSA-N
MW371.40 g/mol
LogP2.61
Rot. Bonds2

About tert-butyl 1-[(3-amino-4-hydroxy-1,2-benzoxazol-6-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

tert-butyl 1-[(3-amino-4-hydroxy-1,2-benzoxazol-6-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 177114335) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is tert-butyl 1-[(3-amino-4-hydroxy-1,2-benzoxazol-6-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(3-amino-4-hydroxy-1,2-benzoxazol-6-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
PubChem CID177114335
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Nametert-butyl 1-[(3-amino-4-hydroxy-1,2-benzoxazol-6-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cnn(Cc3cc(O)c4c(N)noc4c3)c2C1
InChIInChI=1S/C18H21N5O4/c1-18(2,3)26-17(25)22-8-11-6-20-23(12(11)9-22)7-10-4-13(24)15-14(5-10)27-21-16(15)19/h4-6,24H,7-9H2,1-3H3,(H2,19,21)
InChIKeyKRPWUBBPOUHISH-UHFFFAOYSA-N
XLogP2.61
TPSA119.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 1-[(3-amino-4-hydroxy-1,2-benzoxazol-6-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 1-[[3-[(2,6-dimethoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 169078831
tert-butyl 1-[[3-[(5-ethyl-2-methoxyphenyl)sulfonylamino]-4-methyl-1,2-benzoxazol-6-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate
CID 170148719
tert-butyl 1-[(4-cyano-3-fluoro-5-methylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate
CID 170148714
tert-butyl 1-cyclopropyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 90426967
2-(2-aminoethoxy)-N-[4-methyl-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 170148814
tert-butyl 2-carbamoyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 67065842
tert-butyl 2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 59569432
tert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate
CID 129155247
tert-butyl 2-[(R)-methylsulfinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 97103129
tert-butyl 1-[4-amino-3-[deuterio(difluoro)methoxy]phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 167322928
tert-butyl 6-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 165406288
tert-butyl 2-(benzylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 162717435

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(3-amino-4-hydroxy-1,2-benzoxazol-6-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 1-[(3-amino-4-hydroxy-1,2-benzoxazol-6-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (CID 177114335) is tert-butyl 1-[(3-amino-4-hydroxy-1,2-benzoxazol-6-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 1-[(3-amino-4-hydroxy-1,2-benzoxazol-6-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 1-[(3-amino-4-hydroxy-1,2-benzoxazol-6-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is CC(C)(C)OC(=O)N1Cc2cnn(Cc3cc(O)c4c(N)noc4c3)c2C1.
What is the InChIKey of tert-butyl 1-[(3-amino-4-hydroxy-1,2-benzoxazol-6-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The InChIKey is KRPWUBBPOUHISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-18(2,3)26-17(25)22-8-11-6-20-23(12(11)9-22)7-10-4-13(24)15-14(5-10)27-21-16(15)19/h4-6,24H,7-9H2,1-3H3,(H2,19,21).
What are the key properties of tert-butyl 1-[(3-amino-4-hydroxy-1,2-benzoxazol-6-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
tert-butyl 1-[(3-amino-4-hydroxy-1,2-benzoxazol-6-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 371.40 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(3-amino-4-hydroxy-1,2-benzoxazol-6-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 177114335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).