tert-butyl 2-[3-[(1S)-1-[[2-(1-benzothiophen-2-yl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetate

C29H36N2O4S — CID 54192510

IUPACtert-butyl 2-[3-[(1S)-1-[[2-(1-benzothiophen-2-yl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetate
SMILESCN(C(=O)Cc1cc2ccccc2s1)[C@H](CN1CCCC1)c1cccc(OCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C29H36N2O4S/c1-29(2,3)35-28(33)20-34-23-12-9-11-21(16-23)25(19-31-14-7-8-15-31)30(4)27(32)18-24-17-22-10-5-6-13-26(22)36-24/h5-6,9-13,16-17,25H,7-8,14-15,18-20H2,1-4H3/t25-/m1/s1
InChIKeyPJMSEOQIDAYQNT-RUZDIDTESA-N
MW508.68 g/mol
LogP5.46
Rot. Bonds9

About tert-butyl 2-[3-[(1S)-1-[[2-(1-benzothiophen-2-yl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetate

tert-butyl 2-[3-[(1S)-1-[[2-(1-benzothiophen-2-yl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetate (PubChem CID 54192510) has the molecular formula C29H36N2O4S and a molecular weight of 508.68 g/mol. Its IUPAC name is tert-butyl 2-[3-[(1S)-1-[[2-(1-benzothiophen-2-yl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[(1S)-1-[[2-(1-benzothiophen-2-yl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetate
PubChem CID54192510
Molecular FormulaC29H36N2O4S
Molecular Weight508.68 g/mol
Exact Mass508.24
IUPAC Nametert-butyl 2-[3-[(1S)-1-[[2-(1-benzothiophen-2-yl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetate
SMILESCN(C(=O)Cc1cc2ccccc2s1)[C@H](CN1CCCC1)c1cccc(OCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C29H36N2O4S/c1-29(2,3)35-28(33)20-34-23-12-9-11-21(16-23)25(19-31-14-7-8-15-31)30(4)27(32)18-24-17-22-10-5-6-13-26(22)36-24/h5-6,9-13,16-17,25H,7-8,14-15,18-20H2,1-4H3/t25-/m1/s1
InChIKeyPJMSEOQIDAYQNT-RUZDIDTESA-N
XLogP5.46
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.68
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(1S)-1-[[2-(1-benzothiophen-2-yl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[3-[(1S)-1-[[2-(1-benzothiophen-2-yl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetate (CID 54192510) is tert-butyl 2-[3-[(1S)-1-[[2-(1-benzothiophen-2-yl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-[(1S)-1-[[2-(1-benzothiophen-2-yl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-[(1S)-1-[[2-(1-benzothiophen-2-yl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetate is CN(C(=O)Cc1cc2ccccc2s1)[C@H](CN1CCCC1)c1cccc(OCC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[3-[(1S)-1-[[2-(1-benzothiophen-2-yl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetate?
The InChIKey is PJMSEOQIDAYQNT-RUZDIDTESA-N. The full InChI is InChI=1S/C29H36N2O4S/c1-29(2,3)35-28(33)20-34-23-12-9-11-21(16-23)25(19-31-14-7-8-15-31)30(4)27(32)18-24-17-22-10-5-6-13-26(22)36-24/h5-6,9-13,16-17,25H,7-8,14-15,18-20H2,1-4H3/t25-/m1/s1.
What are the key properties of tert-butyl 2-[3-[(1S)-1-[[2-(1-benzothiophen-2-yl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetate?
tert-butyl 2-[3-[(1S)-1-[[2-(1-benzothiophen-2-yl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetate has a molecular weight of 508.68 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[(1S)-1-[[2-(1-benzothiophen-2-yl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetate is sourced from PubChem (CID 54192510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).