(2R,3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C15H21NO7 — CID 59622439

IUPAC(2R,3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCOC(=O)[C@@H]1C2C=CC(O2)[C@@H]1C(=O)O
InChIInChI=1S/C15H21NO7/c1-15(2,3)23-14(20)16-6-7-21-13(19)11-9-5-4-8(22-9)10(11)12(17)18/h4-5,8-11H,6-7H2,1-3H3,(H,16,20)(H,17,18)/t8?,9?,10-,11+/m0/s1
InChIKeyDPERHWNTRBRIPB-WFBLGPOFSA-N
MW327.33 g/mol
LogP0.71
Rot. Bonds5

About (2R,3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(2R,3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 59622439) has the molecular formula C15H21NO7 and a molecular weight of 327.33 g/mol. Its IUPAC name is (2R,3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID59622439
Molecular FormulaC15H21NO7
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Name(2R,3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCOC(=O)[C@@H]1C2C=CC(O2)[C@@H]1C(=O)O
InChIInChI=1S/C15H21NO7/c1-15(2,3)23-14(20)16-6-7-21-13(19)11-9-5-4-8(22-9)10(11)12(17)18/h4-5,8-11H,6-7H2,1-3H3,(H,16,20)(H,17,18)/t8?,9?,10-,11+/m0/s1
InChIKeyDPERHWNTRBRIPB-WFBLGPOFSA-N
XLogP0.71
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 10999640
3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 549409
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl cycloheptanecarboxylate
CID 68733385
tert-butyl N-(2-carbamoyloxyethyl)carbamate
CID 83215599
tert-butyl N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethyl]carbamate
CID 126719156
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzoate
CID 67590944
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
tert-butyl N-(2-dihydroxyphosphanyloxyethyl)carbamate
CID 11493582
2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 11660330
ethane;2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]acetic acid
CID 142814707
3-butan-2-yloxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 23518095
3-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-O-propyl 2-[(E)-3-[3-(methylamino)-3-oxopropoxy]prop-1-enyl]-5-[(E)-2-phenylethenyl]oxolane-3,4-dicarboxylate
CID 121320892

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (2R,3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 59622439) is (2R,3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (2R,3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(C)(C)OC(=O)NCCOC(=O)[C@@H]1C2C=CC(O2)[C@@H]1C(=O)O.
What is the InChIKey of (2R,3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is DPERHWNTRBRIPB-WFBLGPOFSA-N. The full InChI is InChI=1S/C15H21NO7/c1-15(2,3)23-14(20)16-6-7-21-13(19)11-9-5-4-8(22-9)10(11)12(17)18/h4-5,8-11H,6-7H2,1-3H3,(H,16,20)(H,17,18)/t8?,9?,10-,11+/m0/s1.
What are the key properties of (2R,3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(2R,3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 327.33 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 59622439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).