(1R,4S,6S,7S)-4-methoxycarbonyl-5-phenylmethoxycarbonyl-2-oxa-5-azabicyclo[4.1.0]heptane-7-carboxylic acid

C16H17NO7 — CID 68579038

IUPAC(1R,4S,6S,7S)-4-methoxycarbonyl-5-phenylmethoxycarbonyl-2-oxa-5-azabicyclo[4.1.0]heptane-7-carboxylic acid
SMILESCOC(=O)[C@@H]1CO[C@@H]2[C@@H](C(=O)O)[C@@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C16H17NO7/c1-22-15(20)10-8-23-13-11(14(18)19)12(13)17(10)16(21)24-7-9-5-3-2-4-6-9/h2-6,10-13H,7-8H2,1H3,(H,18,19)/t10-,11-,12-,13+/m0/s1
InChIKeyFHAPKGONVIGAAN-ZDEQEGDKSA-N
MW335.31 g/mol
LogP0.65
Rot. Bonds4

About (1R,4S,6S,7S)-4-methoxycarbonyl-5-phenylmethoxycarbonyl-2-oxa-5-azabicyclo[4.1.0]heptane-7-carboxylic acid

(1R,4S,6S,7S)-4-methoxycarbonyl-5-phenylmethoxycarbonyl-2-oxa-5-azabicyclo[4.1.0]heptane-7-carboxylic acid (PubChem CID 68579038) has the molecular formula C16H17NO7 and a molecular weight of 335.31 g/mol. Its IUPAC name is (1R,4S,6S,7S)-4-methoxycarbonyl-5-phenylmethoxycarbonyl-2-oxa-5-azabicyclo[4.1.0]heptane-7-carboxylic acid.

Molecular Properties

Compound Name(1R,4S,6S,7S)-4-methoxycarbonyl-5-phenylmethoxycarbonyl-2-oxa-5-azabicyclo[4.1.0]heptane-7-carboxylic acid
PubChem CID68579038
Molecular FormulaC16H17NO7
Molecular Weight335.31 g/mol
Exact Mass335.10
IUPAC Name(1R,4S,6S,7S)-4-methoxycarbonyl-5-phenylmethoxycarbonyl-2-oxa-5-azabicyclo[4.1.0]heptane-7-carboxylic acid
SMILESCOC(=O)[C@@H]1CO[C@@H]2[C@@H](C(=O)O)[C@@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C16H17NO7/c1-22-15(20)10-8-23-13-11(14(18)19)12(13)17(10)16(21)24-7-9-5-3-2-4-6-9/h2-6,10-13H,7-8H2,1H3,(H,18,19)/t10-,11-,12-,13+/m0/s1
InChIKeyFHAPKGONVIGAAN-ZDEQEGDKSA-N
XLogP0.65
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,6S,7S)-4-methoxycarbonyl-5-phenylmethoxycarbonyl-2-oxa-5-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The IUPAC name of (1R,4S,6S,7S)-4-methoxycarbonyl-5-phenylmethoxycarbonyl-2-oxa-5-azabicyclo[4.1.0]heptane-7-carboxylic acid (CID 68579038) is (1R,4S,6S,7S)-4-methoxycarbonyl-5-phenylmethoxycarbonyl-2-oxa-5-azabicyclo[4.1.0]heptane-7-carboxylic acid.
What is the SMILES notation for (1R,4S,6S,7S)-4-methoxycarbonyl-5-phenylmethoxycarbonyl-2-oxa-5-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The canonical SMILES for (1R,4S,6S,7S)-4-methoxycarbonyl-5-phenylmethoxycarbonyl-2-oxa-5-azabicyclo[4.1.0]heptane-7-carboxylic acid is COC(=O)[C@@H]1CO[C@@H]2[C@@H](C(=O)O)[C@@H]2N1C(=O)OCc1ccccc1.
What is the InChIKey of (1R,4S,6S,7S)-4-methoxycarbonyl-5-phenylmethoxycarbonyl-2-oxa-5-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The InChIKey is FHAPKGONVIGAAN-ZDEQEGDKSA-N. The full InChI is InChI=1S/C16H17NO7/c1-22-15(20)10-8-23-13-11(14(18)19)12(13)17(10)16(21)24-7-9-5-3-2-4-6-9/h2-6,10-13H,7-8H2,1H3,(H,18,19)/t10-,11-,12-,13+/m0/s1.
What are the key properties of (1R,4S,6S,7S)-4-methoxycarbonyl-5-phenylmethoxycarbonyl-2-oxa-5-azabicyclo[4.1.0]heptane-7-carboxylic acid?
(1R,4S,6S,7S)-4-methoxycarbonyl-5-phenylmethoxycarbonyl-2-oxa-5-azabicyclo[4.1.0]heptane-7-carboxylic acid has a molecular weight of 335.31 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6S,7S)-4-methoxycarbonyl-5-phenylmethoxycarbonyl-2-oxa-5-azabicyclo[4.1.0]heptane-7-carboxylic acid is sourced from PubChem (CID 68579038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).