tert-butyl (5S)-2-oxo-5-[(2,3,6-trimethoxyphenanthren-9-yl)methyl]pyrrolidine-1-carboxylate

C27H31NO6 — CID 134841951

IUPACtert-butyl (5S)-2-oxo-5-[(2,3,6-trimethoxyphenanthren-9-yl)methyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc2c(C[C@@H]3CCC(=O)N3C(=O)OC(C)(C)C)cc3cc(OC)c(OC)cc3c2c1
InChIInChI=1S/C27H31NO6/c1-27(2,3)34-26(30)28-18(7-10-25(28)29)12-16-11-17-13-23(32-5)24(33-6)15-21(17)22-14-19(31-4)8-9-20(16)22/h8-9,11,13-15,18H,7,10,12H2,1-6H3/t18-/m0/s1
InChIKeyRVBJPJJWRVWVSR-SFHVURJKSA-N
MW465.55 g/mol
LogP5.49
Rot. Bonds5

About tert-butyl (5S)-2-oxo-5-[(2,3,6-trimethoxyphenanthren-9-yl)methyl]pyrrolidine-1-carboxylate

tert-butyl (5S)-2-oxo-5-[(2,3,6-trimethoxyphenanthren-9-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 134841951) has the molecular formula C27H31NO6 and a molecular weight of 465.55 g/mol. Its IUPAC name is tert-butyl (5S)-2-oxo-5-[(2,3,6-trimethoxyphenanthren-9-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-2-oxo-5-[(2,3,6-trimethoxyphenanthren-9-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID134841951
Molecular FormulaC27H31NO6
Molecular Weight465.55 g/mol
Exact Mass465.22
IUPAC Nametert-butyl (5S)-2-oxo-5-[(2,3,6-trimethoxyphenanthren-9-yl)methyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc2c(C[C@@H]3CCC(=O)N3C(=O)OC(C)(C)C)cc3cc(OC)c(OC)cc3c2c1
InChIInChI=1S/C27H31NO6/c1-27(2,3)34-26(30)28-18(7-10-25(28)29)12-16-11-17-13-23(32-5)24(33-6)15-21(17)22-14-19(31-4)8-9-20(16)22/h8-9,11,13-15,18H,7,10,12H2,1-6H3/t18-/m0/s1
InChIKeyRVBJPJJWRVWVSR-SFHVURJKSA-N
XLogP5.49
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-2-oxo-5-[(2,3,6-trimethoxyphenanthren-9-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (5S)-2-oxo-5-[(2,3,6-trimethoxyphenanthren-9-yl)methyl]pyrrolidine-1-carboxylate (CID 134841951) is tert-butyl (5S)-2-oxo-5-[(2,3,6-trimethoxyphenanthren-9-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (5S)-2-oxo-5-[(2,3,6-trimethoxyphenanthren-9-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (5S)-2-oxo-5-[(2,3,6-trimethoxyphenanthren-9-yl)methyl]pyrrolidine-1-carboxylate is COc1ccc2c(C[C@@H]3CCC(=O)N3C(=O)OC(C)(C)C)cc3cc(OC)c(OC)cc3c2c1.
What is the InChIKey of tert-butyl (5S)-2-oxo-5-[(2,3,6-trimethoxyphenanthren-9-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is RVBJPJJWRVWVSR-SFHVURJKSA-N. The full InChI is InChI=1S/C27H31NO6/c1-27(2,3)34-26(30)28-18(7-10-25(28)29)12-16-11-17-13-23(32-5)24(33-6)15-21(17)22-14-19(31-4)8-9-20(16)22/h8-9,11,13-15,18H,7,10,12H2,1-6H3/t18-/m0/s1.
What are the key properties of tert-butyl (5S)-2-oxo-5-[(2,3,6-trimethoxyphenanthren-9-yl)methyl]pyrrolidine-1-carboxylate?
tert-butyl (5S)-2-oxo-5-[(2,3,6-trimethoxyphenanthren-9-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 465.55 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-2-oxo-5-[(2,3,6-trimethoxyphenanthren-9-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134841951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).