tert-butyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate

C35H50FN3O5 — CID 146417282

IUPACtert-butyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate
SMILESCOc1cc(CCCCO[C@@H]2CCN(C(C(=O)OC(C)(C)C)c3cc(F)ccc3[C@@H]3CCCCO3)C2)nc2c1CCC(C)N2
InChIInChI=1S/C35H50FN3O5/c1-23-12-14-28-31(41-5)21-25(38-33(28)37-23)10-6-8-18-42-26-16-17-39(22-26)32(34(40)44-35(2,3)4)29-20-24(36)13-15-27(29)30-11-7-9-19-43-30/h13,15,20-21,23,26,30,32H,6-12,14,16-19,22H2,1-5H3,(H,37,38)/t23?,26-,30+,32?/m1/s1
InChIKeyZRMPOGHCXPULCA-VQFZXFANSA-N
MW611.80 g/mol
LogP6.71
Rot. Bonds11

About tert-butyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate

tert-butyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate (PubChem CID 146417282) has the molecular formula C35H50FN3O5 and a molecular weight of 611.80 g/mol. Its IUPAC name is tert-butyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate
PubChem CID146417282
Molecular FormulaC35H50FN3O5
Molecular Weight611.80 g/mol
Exact Mass611.37
IUPAC Nametert-butyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate
SMILESCOc1cc(CCCCO[C@@H]2CCN(C(C(=O)OC(C)(C)C)c3cc(F)ccc3[C@@H]3CCCCO3)C2)nc2c1CCC(C)N2
InChIInChI=1S/C35H50FN3O5/c1-23-12-14-28-31(41-5)21-25(38-33(28)37-23)10-6-8-18-42-26-16-17-39(22-26)32(34(40)44-35(2,3)4)29-20-24(36)13-15-27(29)30-11-7-9-19-43-30/h13,15,20-21,23,26,30,32H,6-12,14,16-19,22H2,1-5H3,(H,37,38)/t23?,26-,30+,32?/m1/s1
InChIKeyZRMPOGHCXPULCA-VQFZXFANSA-N
XLogP6.71
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.80
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate (CID 146417282) is tert-butyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate is COc1cc(CCCCO[C@@H]2CCN(C(C(=O)OC(C)(C)C)c3cc(F)ccc3[C@@H]3CCCCO3)C2)nc2c1CCC(C)N2.
What is the InChIKey of tert-butyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate?
The InChIKey is ZRMPOGHCXPULCA-VQFZXFANSA-N. The full InChI is InChI=1S/C35H50FN3O5/c1-23-12-14-28-31(41-5)21-25(38-33(28)37-23)10-6-8-18-42-26-16-17-39(22-26)32(34(40)44-35(2,3)4)29-20-24(36)13-15-27(29)30-11-7-9-19-43-30/h13,15,20-21,23,26,30,32H,6-12,14,16-19,22H2,1-5H3,(H,37,38)/t23?,26-,30+,32?/m1/s1.
What are the key properties of tert-butyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate?
tert-butyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate has a molecular weight of 611.80 g/mol, XLogP of 6.71, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate is sourced from PubChem (CID 146417282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).