ethyl 2-[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydroindazol-2-yl]acetate

C16H25N3O4 — CID 97299942

IUPACethyl 2-[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydroindazol-2-yl]acetate
SMILESCCOC(=O)Cn1cc2c(n1)[C@@H](NC(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C16H25N3O4/c1-5-22-13(20)10-19-9-11-7-6-8-12(14(11)18-19)17-15(21)23-16(2,3)4/h9,12H,5-8,10H2,1-4H3,(H,17,21)/t12-/m0/s1
InChIKeyUMEOPOHZSQSYGE-LBPRGKRZSA-N
MW323.39 g/mol
LogP2.35
Rot. Bonds4

About ethyl 2-[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydroindazol-2-yl]acetate

ethyl 2-[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydroindazol-2-yl]acetate (PubChem CID 97299942) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is ethyl 2-[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydroindazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydroindazol-2-yl]acetate
PubChem CID97299942
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Nameethyl 2-[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydroindazol-2-yl]acetate
SMILESCCOC(=O)Cn1cc2c(n1)[C@@H](NC(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C16H25N3O4/c1-5-22-13(20)10-19-9-11-7-6-8-12(14(11)18-19)17-15(21)23-16(2,3)4/h9,12H,5-8,10H2,1-4H3,(H,17,21)/t12-/m0/s1
InChIKeyUMEOPOHZSQSYGE-LBPRGKRZSA-N
XLogP2.35
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydroindazol-2-yl]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydroindazol-2-yl]acetate?
The IUPAC name of ethyl 2-[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydroindazol-2-yl]acetate (CID 97299942) is ethyl 2-[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydroindazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydroindazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydroindazol-2-yl]acetate is CCOC(=O)Cn1cc2c(n1)[C@@H](NC(=O)OC(C)(C)C)CCC2.
What is the InChIKey of ethyl 2-[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydroindazol-2-yl]acetate?
The InChIKey is UMEOPOHZSQSYGE-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-5-22-13(20)10-19-9-11-7-6-8-12(14(11)18-19)17-15(21)23-16(2,3)4/h9,12H,5-8,10H2,1-4H3,(H,17,21)/t12-/m0/s1.
What are the key properties of ethyl 2-[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydroindazol-2-yl]acetate?
ethyl 2-[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydroindazol-2-yl]acetate has a molecular weight of 323.39 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydroindazol-2-yl]acetate is sourced from PubChem (CID 97299942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).