methyl (2S)-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonylamino)-3-(1H-indol-3-yl)propanoate

C19H20N4O4 — CID 97106815

IUPACmethyl (2S)-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonylamino)-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cnn2c1OCCC2
InChIInChI=1S/C19H20N4O4/c1-26-19(25)16(9-12-10-20-15-6-3-2-5-13(12)15)22-17(24)14-11-21-23-7-4-8-27-18(14)23/h2-3,5-6,10-11,16,20H,4,7-9H2,1H3,(H,22,24)/t16-/m0/s1
InChIKeyPMRZREYVGNFPQD-INIZCTEOSA-N
MW368.39 g/mol
LogP1.66
Rot. Bonds5

About methyl (2S)-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonylamino)-3-(1H-indol-3-yl)propanoate

methyl (2S)-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonylamino)-3-(1H-indol-3-yl)propanoate (PubChem CID 97106815) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is methyl (2S)-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonylamino)-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonylamino)-3-(1H-indol-3-yl)propanoate
PubChem CID97106815
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Namemethyl (2S)-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonylamino)-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cnn2c1OCCC2
InChIInChI=1S/C19H20N4O4/c1-26-19(25)16(9-12-10-20-15-6-3-2-5-13(12)15)22-17(24)14-11-21-23-7-4-8-27-18(14)23/h2-3,5-6,10-11,16,20H,4,7-9H2,1H3,(H,22,24)/t16-/m0/s1
InChIKeyPMRZREYVGNFPQD-INIZCTEOSA-N
XLogP1.66
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonylamino)-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonylamino)-3-(1H-indol-3-yl)propanoate (CID 97106815) is methyl (2S)-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonylamino)-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonylamino)-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonylamino)-3-(1H-indol-3-yl)propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cnn2c1OCCC2.
What is the InChIKey of methyl (2S)-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonylamino)-3-(1H-indol-3-yl)propanoate?
The InChIKey is PMRZREYVGNFPQD-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-26-19(25)16(9-12-10-20-15-6-3-2-5-13(12)15)22-17(24)14-11-21-23-7-4-8-27-18(14)23/h2-3,5-6,10-11,16,20H,4,7-9H2,1H3,(H,22,24)/t16-/m0/s1.
What are the key properties of methyl (2S)-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonylamino)-3-(1H-indol-3-yl)propanoate?
methyl (2S)-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonylamino)-3-(1H-indol-3-yl)propanoate has a molecular weight of 368.39 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonylamino)-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 97106815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).