benzyl (2S)-2-[[3-nitro-5-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate

C31H29N3O7 — CID 23582747

IUPACbenzyl (2S)-2-[[3-nitro-5-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1cc(Oc2ccc3oc4c(c3c2)CCCC4)cc([N+](=O)[O-])c1)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C31H29N3O7/c35-30(27-10-6-14-33(27)31(36)39-19-20-7-2-1-3-8-20)32-21-15-22(34(37)38)17-24(16-21)40-23-12-13-29-26(18-23)25-9-4-5-11-28(25)41-29/h1-3,7-8,12-13,15-18,27H,4-6,9-11,14,19H2,(H,32,35)/t27-/m0/s1
InChIKeyOCVPXLJGUWEZSG-MHZLTWQESA-N
MW555.59 g/mol
LogP6.75
Rot. Bonds7

About benzyl (2S)-2-[[3-nitro-5-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[[3-nitro-5-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 23582747) has the molecular formula C31H29N3O7 and a molecular weight of 555.59 g/mol. Its IUPAC name is benzyl (2S)-2-[[3-nitro-5-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[3-nitro-5-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID23582747
Molecular FormulaC31H29N3O7
Molecular Weight555.59 g/mol
Exact Mass555.20
IUPAC Namebenzyl (2S)-2-[[3-nitro-5-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1cc(Oc2ccc3oc4c(c3c2)CCCC4)cc([N+](=O)[O-])c1)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C31H29N3O7/c35-30(27-10-6-14-33(27)31(36)39-19-20-7-2-1-3-8-20)32-21-15-22(34(37)38)17-24(16-21)40-23-12-13-29-26(18-23)25-9-4-5-11-28(25)41-29/h1-3,7-8,12-13,15-18,27H,4-6,9-11,14,19H2,(H,32,35)/t27-/m0/s1
InChIKeyOCVPXLJGUWEZSG-MHZLTWQESA-N
XLogP6.75
TPSA124.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.59
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[3-nitro-5-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[[3-nitro-5-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 23582747) is benzyl (2S)-2-[[3-nitro-5-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[[3-nitro-5-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[[3-nitro-5-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate is O=C(Nc1cc(Oc2ccc3oc4c(c3c2)CCCC4)cc([N+](=O)[O-])c1)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[3-nitro-5-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is OCVPXLJGUWEZSG-MHZLTWQESA-N. The full InChI is InChI=1S/C31H29N3O7/c35-30(27-10-6-14-33(27)31(36)39-19-20-7-2-1-3-8-20)32-21-15-22(34(37)38)17-24(16-21)40-23-12-13-29-26(18-23)25-9-4-5-11-28(25)41-29/h1-3,7-8,12-13,15-18,27H,4-6,9-11,14,19H2,(H,32,35)/t27-/m0/s1.
What are the key properties of benzyl (2S)-2-[[3-nitro-5-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[[3-nitro-5-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 555.59 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[3-nitro-5-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 23582747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).