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

C26H31NO4 — CID 71507489

IUPACtert-butyl (2S)-2-[(3,6-dimethoxyphenanthren-9-yl)methyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc2cc(C[C@@H]3CCCN3C(=O)OC(C)(C)C)c3ccc(OC)cc3c2c1
InChIInChI=1S/C26H31NO4/c1-26(2,3)31-25(28)27-12-6-7-19(27)14-18-13-17-8-9-20(29-4)15-23(17)24-16-21(30-5)10-11-22(18)24/h8-11,13,15-16,19H,6-7,12,14H2,1-5H3/t19-/m0/s1
InChIKeySOIKSCXCLMLPKJ-IBGZPJMESA-N
MW421.54 g/mol
LogP5.95
Rot. Bonds4

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

tert-butyl (2S)-2-[(3,6-dimethoxyphenanthren-9-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 71507489) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3,6-dimethoxyphenanthren-9-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3,6-dimethoxyphenanthren-9-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID71507489
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Nametert-butyl (2S)-2-[(3,6-dimethoxyphenanthren-9-yl)methyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc2cc(C[C@@H]3CCCN3C(=O)OC(C)(C)C)c3ccc(OC)cc3c2c1
InChIInChI=1S/C26H31NO4/c1-26(2,3)31-25(28)27-12-6-7-19(27)14-18-13-17-8-9-20(29-4)15-23(17)24-16-21(30-5)10-11-22(18)24/h8-11,13,15-16,19H,6-7,12,14H2,1-5H3/t19-/m0/s1
InChIKeySOIKSCXCLMLPKJ-IBGZPJMESA-N
XLogP5.95
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(3,6-dimethoxyphenanthren-9-yl)methyl]piperidine-1-carboxylate
CID 71507490
tert-butyl 2-[(8-methoxyphenanthridin-6-yl)methyl]pyrrolidine-1-carboxylate
CID 175483366
tert-butyl (5S)-2-oxo-5-[(2,3,6-trimethoxyphenanthren-9-yl)methyl]pyrrolidine-1-carboxylate
CID 134841951
tert-butyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724026
tert-butyl (2S)-2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 50905252
tert-butyl 2-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 155598499
tert-butyl 2-[2-[(2-bromo-4-methoxyphenyl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 112748950
tert-butyl 2-[(3-amino-4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 82279506
tert-butyl (2S)-2-[[(E)-4-(4-methoxyphenyl)but-3-en-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 135027771
tert-butyl 2-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 69191573
tert-butyl (2R)-2-(2-bromo-5-methoxyphenyl)pyrrolidine-1-carboxylate
CID 124634931
tert-butyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 15189984

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3,6-dimethoxyphenanthren-9-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(3,6-dimethoxyphenanthren-9-yl)methyl]pyrrolidine-1-carboxylate (CID 71507489) is tert-butyl (2S)-2-[(3,6-dimethoxyphenanthren-9-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(3,6-dimethoxyphenanthren-9-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(3,6-dimethoxyphenanthren-9-yl)methyl]pyrrolidine-1-carboxylate is COc1ccc2cc(C[C@@H]3CCCN3C(=O)OC(C)(C)C)c3ccc(OC)cc3c2c1.
What is the InChIKey of tert-butyl (2S)-2-[(3,6-dimethoxyphenanthren-9-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is SOIKSCXCLMLPKJ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H31NO4/c1-26(2,3)31-25(28)27-12-6-7-19(27)14-18-13-17-8-9-20(29-4)15-23(17)24-16-21(30-5)10-11-22(18)24/h8-11,13,15-16,19H,6-7,12,14H2,1-5H3/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(3,6-dimethoxyphenanthren-9-yl)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(3,6-dimethoxyphenanthren-9-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(3,6-dimethoxyphenanthren-9-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71507489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).