3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyoxolane-3-carboxylic acid

C17H23NO6 — CID 67995569

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyoxolane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)COCC1OCc1ccccc1
InChIInChI=1S/C17H23NO6/c1-16(2,3)24-15(21)18-17(14(19)20)11-22-10-13(17)23-9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyMNHYCVAJYDNOMO-UHFFFAOYSA-N
MW337.37 g/mol
LogP1.95
Rot. Bonds5

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyoxolane-3-carboxylic acid

3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyoxolane-3-carboxylic acid (PubChem CID 67995569) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyoxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyoxolane-3-carboxylic acid
PubChem CID67995569
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyoxolane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)COCC1OCc1ccccc1
InChIInChI=1S/C17H23NO6/c1-16(2,3)24-15(21)18-17(14(19)20)11-22-10-13(17)23-9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyMNHYCVAJYDNOMO-UHFFFAOYSA-N
XLogP1.95
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxycyclopropane-1-carboxylic acid
CID 143333229
tert-butyl N-[(1S)-1-methyl-2-phenylmethoxycyclobutyl]carbamate
CID 70826140
methyl 3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-4-phenylmethoxyoxolane-3-carboxylate
CID 123762897
benzyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]propanoate
CID 135742613
trans-(1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009512
cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009514
trans-benzyl (1S,2S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 11023608
(4R)-3,3-dimethyl-4-phenylmethoxyoxolane
CID 68901005
tert-butyl N-[(3R,3aS,4R,6aR)-4-phenylmethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]carbamate
CID 122212288
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
tert-butyl N-[1-(phenylmethoxymethyl)cyclopropyl]carbamate
CID 10934734
tert-butyl N-(8-phenylmethoxy-1-oxaspiro[4.5]decan-3-yl)carbamate
CID 166168690

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyoxolane-3-carboxylic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyoxolane-3-carboxylic acid (CID 67995569) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyoxolane-3-carboxylic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyoxolane-3-carboxylic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyoxolane-3-carboxylic acid is CC(C)(C)OC(=O)NC1(C(=O)O)COCC1OCc1ccccc1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyoxolane-3-carboxylic acid?
The InChIKey is MNHYCVAJYDNOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6/c1-16(2,3)24-15(21)18-17(14(19)20)11-22-10-13(17)23-9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyoxolane-3-carboxylic acid?
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyoxolane-3-carboxylic acid has a molecular weight of 337.37 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyoxolane-3-carboxylic acid is sourced from PubChem (CID 67995569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).