propan-2-yl (1S,3R,5R,6S)-5-[[6-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]bicyclo[4.1.0]heptane-3-carboxylate

C28H29N3O9 — CID 155745626

IUPACpropan-2-yl (1S,3R,5R,6S)-5-[[6-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]bicyclo[4.1.0]heptane-3-carboxylate
SMILESCc1noc(-c2ccc(O[C@@H]3C[C@H](C(=O)OC(C)C)C[C@@H]4C[C@@H]43)cn2)c1COC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H29N3O9/c1-15(2)37-27(32)18-10-17-11-22(17)25(12-18)38-21-8-9-24(29-13-21)26-23(16(3)30-40-26)14-36-28(33)39-20-6-4-19(5-7-20)31(34)35/h4-9,13,15,17-18,22,25H,10-12,14H2,1-3H3/t17-,18-,22+,25-/m1/s1
InChIKeySYSZGSCZORRRRG-DPCXZWJJSA-N
MW551.55 g/mol
LogP5.41
Rot. Bonds9

About propan-2-yl (1S,3R,5R,6S)-5-[[6-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]bicyclo[4.1.0]heptane-3-carboxylate

propan-2-yl (1S,3R,5R,6S)-5-[[6-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]bicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 155745626) has the molecular formula C28H29N3O9 and a molecular weight of 551.55 g/mol. Its IUPAC name is propan-2-yl (1S,3R,5R,6S)-5-[[6-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]bicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1S,3R,5R,6S)-5-[[6-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]bicyclo[4.1.0]heptane-3-carboxylate
PubChem CID155745626
Molecular FormulaC28H29N3O9
Molecular Weight551.55 g/mol
Exact Mass551.19
IUPAC Namepropan-2-yl (1S,3R,5R,6S)-5-[[6-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]bicyclo[4.1.0]heptane-3-carboxylate
SMILESCc1noc(-c2ccc(O[C@@H]3C[C@H](C(=O)OC(C)C)C[C@@H]4C[C@@H]43)cn2)c1COC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H29N3O9/c1-15(2)37-27(32)18-10-17-11-22(17)25(12-18)38-21-8-9-24(29-13-21)26-23(16(3)30-40-26)14-36-28(33)39-20-6-4-19(5-7-20)31(34)35/h4-9,13,15,17-18,22,25H,10-12,14H2,1-3H3/t17-,18-,22+,25-/m1/s1
InChIKeySYSZGSCZORRRRG-DPCXZWJJSA-N
XLogP5.41
TPSA153.12 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500551.55
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1S,3R,5R,6S)-5-[[6-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]bicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of propan-2-yl (1S,3R,5R,6S)-5-[[6-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]bicyclo[4.1.0]heptane-3-carboxylate (CID 155745626) is propan-2-yl (1S,3R,5R,6S)-5-[[6-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]bicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for propan-2-yl (1S,3R,5R,6S)-5-[[6-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]bicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for propan-2-yl (1S,3R,5R,6S)-5-[[6-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]bicyclo[4.1.0]heptane-3-carboxylate is Cc1noc(-c2ccc(O[C@@H]3C[C@H](C(=O)OC(C)C)C[C@@H]4C[C@@H]43)cn2)c1COC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of propan-2-yl (1S,3R,5R,6S)-5-[[6-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]bicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is SYSZGSCZORRRRG-DPCXZWJJSA-N. The full InChI is InChI=1S/C28H29N3O9/c1-15(2)37-27(32)18-10-17-11-22(17)25(12-18)38-21-8-9-24(29-13-21)26-23(16(3)30-40-26)14-36-28(33)39-20-6-4-19(5-7-20)31(34)35/h4-9,13,15,17-18,22,25H,10-12,14H2,1-3H3/t17-,18-,22+,25-/m1/s1.
What are the key properties of propan-2-yl (1S,3R,5R,6S)-5-[[6-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]bicyclo[4.1.0]heptane-3-carboxylate?
propan-2-yl (1S,3R,5R,6S)-5-[[6-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]bicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 551.55 g/mol, XLogP of 5.41, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1S,3R,5R,6S)-5-[[6-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]bicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 155745626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).