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

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

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Related Compounds

tert-butyl 2-[3-[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate
CID 70298373
2-[3-[2-(3-hydroxycyclopentyl)-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid
CID 70299374
tert-butyl 2-[3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]phenoxy]acetate;sulfane
CID 161046813
N-[2-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-(3-phenylmethoxyphenyl)ethyl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide
CID 70298692
2-(1-benzofuran-4-yl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;sulfane
CID 158181130
2-(1-benzofuran-3-yl)-N-methyl-N-[1-(3-phenylmethoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 18789837
tert-butyl 2-[3-(3-hydroxy-1-morpholin-4-ylpropyl)phenoxy]acetate
CID 67527115
tert-butyl 2-[3-[1-hydroxy-3-(4-methoxy-3-methylphenyl)propyl]phenoxy]acetate
CID 123648817
2-(1-benzofuran-5-yloxy)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-naphthalen-1-ylethyl]-N-methylacetamide
CID 123670772
tert-butyl 2-[3-[4-(3-hydroxyphenyl)hexan-2-yl]phenoxy]acetate
CID 58325712
2-[3-[(1S)-1-[[2-(1-benzofuran-2-yl)acetyl]-methylamino]-2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenoxy]acetic acid
CID 70298489
tert-butyl 2-[3-[3-(2-fluoro-4,5-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]acetate
CID 146315607

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).