tert-butyl 2-[3-[(1S)-1-[[2-(1-benzofuran-4-yl)acetyl]-methylamino]-2-[(3S)-3-hydroxycyclopentyl]ethyl]phenoxy]acetate

C30H37NO6 — CID 70298491

IUPACtert-butyl 2-[3-[(1S)-1-[[2-(1-benzofuran-4-yl)acetyl]-methylamino]-2-[(3S)-3-hydroxycyclopentyl]ethyl]phenoxy]acetate
SMILESCN(C(=O)Cc1cccc2occc12)[C@@H](CC1CC[C@H](O)C1)c1cccc(OCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C30H37NO6/c1-30(2,3)37-29(34)19-36-24-9-5-8-22(17-24)26(16-20-11-12-23(32)15-20)31(4)28(33)18-21-7-6-10-27-25(21)13-14-35-27/h5-10,13-14,17,20,23,26,32H,11-12,15-16,18-19H2,1-4H3/t20?,23-,26-/m0/s1
InChIKeyURPGYVUWJJGYBX-KINFRSPJSA-N
MW507.63 g/mol
LogP5.45
Rot. Bonds9

About tert-butyl 2-[3-[(1S)-1-[[2-(1-benzofuran-4-yl)acetyl]-methylamino]-2-[(3S)-3-hydroxycyclopentyl]ethyl]phenoxy]acetate

tert-butyl 2-[3-[(1S)-1-[[2-(1-benzofuran-4-yl)acetyl]-methylamino]-2-[(3S)-3-hydroxycyclopentyl]ethyl]phenoxy]acetate (PubChem CID 70298491) has the molecular formula C30H37NO6 and a molecular weight of 507.63 g/mol. Its IUPAC name is tert-butyl 2-[3-[(1S)-1-[[2-(1-benzofuran-4-yl)acetyl]-methylamino]-2-[(3S)-3-hydroxycyclopentyl]ethyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[(1S)-1-[[2-(1-benzofuran-4-yl)acetyl]-methylamino]-2-[(3S)-3-hydroxycyclopentyl]ethyl]phenoxy]acetate
PubChem CID70298491
Molecular FormulaC30H37NO6
Molecular Weight507.63 g/mol
Exact Mass507.26
IUPAC Nametert-butyl 2-[3-[(1S)-1-[[2-(1-benzofuran-4-yl)acetyl]-methylamino]-2-[(3S)-3-hydroxycyclopentyl]ethyl]phenoxy]acetate
SMILESCN(C(=O)Cc1cccc2occc12)[C@@H](CC1CC[C@H](O)C1)c1cccc(OCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C30H37NO6/c1-30(2,3)37-29(34)19-36-24-9-5-8-22(17-24)26(16-20-11-12-23(32)15-20)31(4)28(33)18-21-7-6-10-27-25(21)13-14-35-27/h5-10,13-14,17,20,23,26,32H,11-12,15-16,18-19H2,1-4H3/t20?,23-,26-/m0/s1
InChIKeyURPGYVUWJJGYBX-KINFRSPJSA-N
XLogP5.45
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 55.45
H-Bond Donors ≤ 51
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-benzofuran-4-yl)acetyl]-methylamino]-2-[(3S)-3-hydroxycyclopentyl]ethyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[3-[(1S)-1-[[2-(1-benzofuran-4-yl)acetyl]-methylamino]-2-[(3S)-3-hydroxycyclopentyl]ethyl]phenoxy]acetate (CID 70298491) is tert-butyl 2-[3-[(1S)-1-[[2-(1-benzofuran-4-yl)acetyl]-methylamino]-2-[(3S)-3-hydroxycyclopentyl]ethyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-[(1S)-1-[[2-(1-benzofuran-4-yl)acetyl]-methylamino]-2-[(3S)-3-hydroxycyclopentyl]ethyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-[(1S)-1-[[2-(1-benzofuran-4-yl)acetyl]-methylamino]-2-[(3S)-3-hydroxycyclopentyl]ethyl]phenoxy]acetate is CN(C(=O)Cc1cccc2occc12)[C@@H](CC1CC[C@H](O)C1)c1cccc(OCC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[3-[(1S)-1-[[2-(1-benzofuran-4-yl)acetyl]-methylamino]-2-[(3S)-3-hydroxycyclopentyl]ethyl]phenoxy]acetate?
The InChIKey is URPGYVUWJJGYBX-KINFRSPJSA-N. The full InChI is InChI=1S/C30H37NO6/c1-30(2,3)37-29(34)19-36-24-9-5-8-22(17-24)26(16-20-11-12-23(32)15-20)31(4)28(33)18-21-7-6-10-27-25(21)13-14-35-27/h5-10,13-14,17,20,23,26,32H,11-12,15-16,18-19H2,1-4H3/t20?,23-,26-/m0/s1.
What are the key properties of tert-butyl 2-[3-[(1S)-1-[[2-(1-benzofuran-4-yl)acetyl]-methylamino]-2-[(3S)-3-hydroxycyclopentyl]ethyl]phenoxy]acetate?
tert-butyl 2-[3-[(1S)-1-[[2-(1-benzofuran-4-yl)acetyl]-methylamino]-2-[(3S)-3-hydroxycyclopentyl]ethyl]phenoxy]acetate has a molecular weight of 507.63 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 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-benzofuran-4-yl)acetyl]-methylamino]-2-[(3S)-3-hydroxycyclopentyl]ethyl]phenoxy]acetate is sourced from PubChem (CID 70298491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).