methyl (1S,2S,3S,4S)-3-[[2-(2H-indazol-3-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate

C18H21N3O3 — CID 98357525

IUPACmethyl (1S,2S,3S,4S)-3-[[2-(2H-indazol-3-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1NC(=O)Cc1[nH]nc2ccccc12
InChIInChI=1S/C18H21N3O3/c1-24-18(23)16-10-6-7-11(8-10)17(16)19-15(22)9-14-12-4-2-3-5-13(12)20-21-14/h2-5,10-11,16-17H,6-9H2,1H3,(H,19,22)(H,20,21)/t10-,11-,16-,17-/m0/s1
InChIKeyPKCKBHWSVFBLFX-BHWMQLMCSA-N
MW327.38 g/mol
LogP1.81
Rot. Bonds4

About methyl (1S,2S,3S,4S)-3-[[2-(2H-indazol-3-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate

methyl (1S,2S,3S,4S)-3-[[2-(2H-indazol-3-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 98357525) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl (1S,2S,3S,4S)-3-[[2-(2H-indazol-3-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3S,4S)-3-[[2-(2H-indazol-3-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID98357525
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Namemethyl (1S,2S,3S,4S)-3-[[2-(2H-indazol-3-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1NC(=O)Cc1[nH]nc2ccccc12
InChIInChI=1S/C18H21N3O3/c1-24-18(23)16-10-6-7-11(8-10)17(16)19-15(22)9-14-12-4-2-3-5-13(12)20-21-14/h2-5,10-11,16-17H,6-9H2,1H3,(H,19,22)(H,20,21)/t10-,11-,16-,17-/m0/s1
InChIKeyPKCKBHWSVFBLFX-BHWMQLMCSA-N
XLogP1.81
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (1S,2S,3S,4S)-3-[[2-(2H-indazol-3-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

2-(2H-indazol-3-yl)-N-(2-methylpiperidin-4-yl)acetamide;hydrochloride
CID 120601030
methyl (1S,2S,3S,4S)-3-[3-(furan-2-yl)propanoylamino]bicyclo[2.2.1]heptane-2-carboxylate
CID 98176748
methyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-2-carboxylate
CID 54337610
2-(2H-indazol-3-yl)-N-(2-methylpiperidin-3-yl)acetamide;hydrochloride
CID 120574124
N-(1-amino-2-cyclopropylpropan-2-yl)-2-(2H-indazol-3-yl)acetamide;hydrochloride
CID 119574460
methyl (1S,2R,3R,4S)-3-[[2-(4-cyanophenoxy)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124853790
methyl (2S,4R)-4-(dimethylamino)-1-[2-(2H-indazol-3-yl)acetyl]pyrrolidine-2-carboxylate
CID 50948490
N-(2-amino-1-cyclopropylethyl)-2-(2H-indazol-3-yl)acetamide
CID 119615735
methyl (1S,2R,3R,4S)-3-[[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124728408
3-[[2-(2H-indazol-3-yl)acetyl]amino]butanoic acid
CID 119221464
methyl (1S,2R,3R,4S)-3-[(2,6-difluorobenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 129426383
N-(2-aminoethyl)-2-(2H-indazol-3-yl)acetamide;hydrochloride
CID 119384110

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3S,4S)-3-[[2-(2H-indazol-3-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1S,2S,3S,4S)-3-[[2-(2H-indazol-3-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate (CID 98357525) is methyl (1S,2S,3S,4S)-3-[[2-(2H-indazol-3-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,3S,4S)-3-[[2-(2H-indazol-3-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1S,2S,3S,4S)-3-[[2-(2H-indazol-3-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1NC(=O)Cc1[nH]nc2ccccc12.
What is the InChIKey of methyl (1S,2S,3S,4S)-3-[[2-(2H-indazol-3-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is PKCKBHWSVFBLFX-BHWMQLMCSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-24-18(23)16-10-6-7-11(8-10)17(16)19-15(22)9-14-12-4-2-3-5-13(12)20-21-14/h2-5,10-11,16-17H,6-9H2,1H3,(H,19,22)(H,20,21)/t10-,11-,16-,17-/m0/s1.
What are the key properties of methyl (1S,2S,3S,4S)-3-[[2-(2H-indazol-3-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
methyl (1S,2S,3S,4S)-3-[[2-(2H-indazol-3-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3S,4S)-3-[[2-(2H-indazol-3-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 98357525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).