tert-butyl 3-[3-[(1R)-1-(tert-butylsulfanylamino)ethyl]-5-[(4-methoxyphenyl)methoxymethyl]phenyl]-3-fluoroazetidine-1-carboxylate

C29H41FN2O4S — CID 164884039

IUPACtert-butyl 3-[3-[(1R)-1-(tert-butylsulfanylamino)ethyl]-5-[(4-methoxyphenyl)methoxymethyl]phenyl]-3-fluoroazetidine-1-carboxylate
SMILESCOc1ccc(COCc2cc([C@@H](C)NSC(C)(C)C)cc(C3(F)CN(C(=O)OC(C)(C)C)C3)c2)cc1
InChIInChI=1S/C29H41FN2O4S/c1-20(31-37-28(5,6)7)23-13-22(17-35-16-21-9-11-25(34-8)12-10-21)14-24(15-23)29(30)18-32(19-29)26(33)36-27(2,3)4/h9-15,20,31H,16-19H2,1-8H3/t20-/m1/s1
InChIKeyILQRUVRTZQITJH-HXUWFJFHSA-N
MW532.72 g/mol
LogP6.92
Rot. Bonds9

About tert-butyl 3-[3-[(1R)-1-(tert-butylsulfanylamino)ethyl]-5-[(4-methoxyphenyl)methoxymethyl]phenyl]-3-fluoroazetidine-1-carboxylate

tert-butyl 3-[3-[(1R)-1-(tert-butylsulfanylamino)ethyl]-5-[(4-methoxyphenyl)methoxymethyl]phenyl]-3-fluoroazetidine-1-carboxylate (PubChem CID 164884039) has the molecular formula C29H41FN2O4S and a molecular weight of 532.72 g/mol. Its IUPAC name is tert-butyl 3-[3-[(1R)-1-(tert-butylsulfanylamino)ethyl]-5-[(4-methoxyphenyl)methoxymethyl]phenyl]-3-fluoroazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[(1R)-1-(tert-butylsulfanylamino)ethyl]-5-[(4-methoxyphenyl)methoxymethyl]phenyl]-3-fluoroazetidine-1-carboxylate
PubChem CID164884039
Molecular FormulaC29H41FN2O4S
Molecular Weight532.72 g/mol
Exact Mass532.28
IUPAC Nametert-butyl 3-[3-[(1R)-1-(tert-butylsulfanylamino)ethyl]-5-[(4-methoxyphenyl)methoxymethyl]phenyl]-3-fluoroazetidine-1-carboxylate
SMILESCOc1ccc(COCc2cc([C@@H](C)NSC(C)(C)C)cc(C3(F)CN(C(=O)OC(C)(C)C)C3)c2)cc1
InChIInChI=1S/C29H41FN2O4S/c1-20(31-37-28(5,6)7)23-13-22(17-35-16-21-9-11-25(34-8)12-10-21)14-24(15-23)29(30)18-32(19-29)26(33)36-27(2,3)4/h9-15,20,31H,16-19H2,1-8H3/t20-/m1/s1
InChIKeyILQRUVRTZQITJH-HXUWFJFHSA-N
XLogP6.92
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.72
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-[(4-methoxyphenyl)methyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 172639817
tert-butyl 3-[3-ethyl-5-(hydroxymethyl)phenyl]-3-fluoroazetidine-1-carboxylate
CID 156737294
tert-butyl 4-[1,2-bis(4-methoxyphenyl)ethyl]piperazine-1-carboxylate;ethane
CID 143935572
tert-butyl 4-[[1-(4-methoxyphenyl)ethylamino]methyl]piperidine-1-carboxylate
CID 113250404
tert-butyl 4-[bis(4-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 171985225
tert-butyl 5-(phenylmethoxymethyl)-1,3-dihydroisoindole-2-carboxylate
CID 24766823
tert-butyl 4-[N'-[3-[(4-methoxyphenyl)methoxy]propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111099434
tert-butyl 4-[(1R)-2-amino-1-(4-methoxyphenyl)ethyl]piperazine-1-carboxylate
CID 28703897
1-O-tert-butyl 3-O-methyl 3-(4-methoxy-N-methylanilino)azetidine-1,3-dicarboxylate
CID 154703081
tert-butyl 3-cyano-3-(4-methoxyanilino)azetidine-1-carboxylate
CID 103718800
tert-butyl 2-[(2E)-2-[(4-methoxyphenyl)methoxyimino]acetyl]-2,7-diazaspiro[3.4]octane-7-carboxylate
CID 53484362
tert-butyl 4-[2-(4-methoxyphenoxy)propanoyl]piperazine-1-carboxylate
CID 51331914

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[(1R)-1-(tert-butylsulfanylamino)ethyl]-5-[(4-methoxyphenyl)methoxymethyl]phenyl]-3-fluoroazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[(1R)-1-(tert-butylsulfanylamino)ethyl]-5-[(4-methoxyphenyl)methoxymethyl]phenyl]-3-fluoroazetidine-1-carboxylate (CID 164884039) is tert-butyl 3-[3-[(1R)-1-(tert-butylsulfanylamino)ethyl]-5-[(4-methoxyphenyl)methoxymethyl]phenyl]-3-fluoroazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[(1R)-1-(tert-butylsulfanylamino)ethyl]-5-[(4-methoxyphenyl)methoxymethyl]phenyl]-3-fluoroazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[(1R)-1-(tert-butylsulfanylamino)ethyl]-5-[(4-methoxyphenyl)methoxymethyl]phenyl]-3-fluoroazetidine-1-carboxylate is COc1ccc(COCc2cc([C@@H](C)NSC(C)(C)C)cc(C3(F)CN(C(=O)OC(C)(C)C)C3)c2)cc1.
What is the InChIKey of tert-butyl 3-[3-[(1R)-1-(tert-butylsulfanylamino)ethyl]-5-[(4-methoxyphenyl)methoxymethyl]phenyl]-3-fluoroazetidine-1-carboxylate?
The InChIKey is ILQRUVRTZQITJH-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H41FN2O4S/c1-20(31-37-28(5,6)7)23-13-22(17-35-16-21-9-11-25(34-8)12-10-21)14-24(15-23)29(30)18-32(19-29)26(33)36-27(2,3)4/h9-15,20,31H,16-19H2,1-8H3/t20-/m1/s1.
What are the key properties of tert-butyl 3-[3-[(1R)-1-(tert-butylsulfanylamino)ethyl]-5-[(4-methoxyphenyl)methoxymethyl]phenyl]-3-fluoroazetidine-1-carboxylate?
tert-butyl 3-[3-[(1R)-1-(tert-butylsulfanylamino)ethyl]-5-[(4-methoxyphenyl)methoxymethyl]phenyl]-3-fluoroazetidine-1-carboxylate has a molecular weight of 532.72 g/mol, XLogP of 6.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[(1R)-1-(tert-butylsulfanylamino)ethyl]-5-[(4-methoxyphenyl)methoxymethyl]phenyl]-3-fluoroazetidine-1-carboxylate is sourced from PubChem (CID 164884039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).