[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid

C8H11N3O4 — CID 19939260

IUPAC[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
SMILESCOC(=O)C(Cc1cnc[nH]1)NC(=O)O
InChIInChI=1S/C8H11N3O4/c1-15-7(12)6(11-8(13)14)2-5-3-9-4-10-5/h3-4,6,11H,2H2,1H3,(H,9,10)(H,13,14)
InChIKeyTZBARVJBGSWLKA-UHFFFAOYSA-N
MW213.19 g/mol
LogP-0.24
Rot. Bonds4

About [3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid

[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid (PubChem CID 19939260) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is [3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
PubChem CID19939260
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
SMILESCOC(=O)C(Cc1cnc[nH]1)NC(=O)O
InChIInChI=1S/C8H11N3O4/c1-15-7(12)6(11-8(13)14)2-5-3-9-4-10-5/h3-4,6,11H,2H2,1H3,(H,9,10)(H,13,14)
InChIKeyTZBARVJBGSWLKA-UHFFFAOYSA-N
XLogP-0.24
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 7020801
methyl (2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylcarbamoylamino)propanoate
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methyl (2S)-2-(dimethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 107876560
methyl 3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 550126
methyl (2S)-2-[[2-[ethyl(methyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 142231680
methyl (2S)-2-[[(E)-but-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 107876530
methyl (2S)-2-(tert-butylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate
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methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoate
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methyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enoxycarbonylamino)propanoate
CID 107876519
methyl 3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 118896971
methyl (2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 103863391
methyl 3-(1H-imidazol-5-yl)-2-(pyrrolidin-1-ylamino)propanoate
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Frequently Asked Questions

What is the IUPAC name of [3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid (CID 19939260) is [3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid is COC(=O)C(Cc1cnc[nH]1)NC(=O)O.
What is the InChIKey of [3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid?
The InChIKey is TZBARVJBGSWLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-15-7(12)6(11-8(13)14)2-5-3-9-4-10-5/h3-4,6,11H,2H2,1H3,(H,9,10)(H,13,14).
What are the key properties of [3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid?
[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid has a molecular weight of 213.19 g/mol, XLogP of -0.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 19939260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).