tert-butyl 4-[2-[3-[[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C31H40ClFN6O5 — CID 121377794

IUPACtert-butyl 4-[2-[3-[[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CCc2c(F)cncc2NC(=O)[C@@H](N=[N+]=[N-])[C@@H](c2ccc(Cl)cc2)C2CCOCC2)COC1(C)C
InChIInChI=1S/C31H40ClFN6O5/c1-30(2,3)44-29(41)39-22(18-43-31(39,4)5)10-11-23-24(33)16-35-17-25(23)36-28(40)27(37-38-34)26(20-12-14-42-15-13-20)19-6-8-21(32)9-7-19/h6-9,16-17,20,22,26-27H,10-15,18H2,1-5H3,(H,36,40)/t22?,26-,27-/m0/s1
InChIKeyZBZNSXGANOJWKX-ILRLXPBVSA-N
MW631.15 g/mol
LogP7.01
Rot. Bonds9

About tert-butyl 4-[2-[3-[[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-[2-[3-[[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 121377794) has the molecular formula C31H40ClFN6O5 and a molecular weight of 631.15 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-[[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-[[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID121377794
Molecular FormulaC31H40ClFN6O5
Molecular Weight631.15 g/mol
Exact Mass630.27
IUPAC Nametert-butyl 4-[2-[3-[[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CCc2c(F)cncc2NC(=O)[C@@H](N=[N+]=[N-])[C@@H](c2ccc(Cl)cc2)C2CCOCC2)COC1(C)C
InChIInChI=1S/C31H40ClFN6O5/c1-30(2,3)44-29(41)39-22(18-43-31(39,4)5)10-11-23-24(33)16-35-17-25(23)36-28(40)27(37-38-34)26(20-12-14-42-15-13-20)19-6-8-21(32)9-7-19/h6-9,16-17,20,22,26-27H,10-15,18H2,1-5H3,(H,36,40)/t22?,26-,27-/m0/s1
InChIKeyZBZNSXGANOJWKX-ILRLXPBVSA-N
XLogP7.01
TPSA138.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.15
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-[3-[[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-[[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3-[[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 121377794) is tert-butyl 4-[2-[3-[[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3-[[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3-[[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(CCc2c(F)cncc2NC(=O)[C@@H](N=[N+]=[N-])[C@@H](c2ccc(Cl)cc2)C2CCOCC2)COC1(C)C.
What is the InChIKey of tert-butyl 4-[2-[3-[[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is ZBZNSXGANOJWKX-ILRLXPBVSA-N. The full InChI is InChI=1S/C31H40ClFN6O5/c1-30(2,3)44-29(41)39-22(18-43-31(39,4)5)10-11-23-24(33)16-35-17-25(23)36-28(40)27(37-38-34)26(20-12-14-42-15-13-20)19-6-8-21(32)9-7-19/h6-9,16-17,20,22,26-27H,10-15,18H2,1-5H3,(H,36,40)/t22?,26-,27-/m0/s1.
What are the key properties of tert-butyl 4-[2-[3-[[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-[2-[3-[[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 631.15 g/mol, XLogP of 7.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-[[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 121377794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).