4-[3-ethoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxybenzoic acid

C20H27NO7 — CID 58404377

IUPAC4-[3-ethoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxybenzoic acid
SMILESCCOC(=O)C1(NC(=O)OC(C)(C)C)CCC(Oc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C20H27NO7/c1-5-26-17(24)20(21-18(25)28-19(2,3)4)11-10-15(12-20)27-14-8-6-13(7-9-14)16(22)23/h6-9,15H,5,10-12H2,1-4H3,(H,21,25)(H,22,23)
InChIKeyJZFQHUJRVUYVJK-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.14
Rot. Bonds6

About 4-[3-ethoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxybenzoic acid

4-[3-ethoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxybenzoic acid (PubChem CID 58404377) has the molecular formula C20H27NO7 and a molecular weight of 393.44 g/mol. Its IUPAC name is 4-[3-ethoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxybenzoic acid.

Molecular Properties

Compound Name4-[3-ethoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxybenzoic acid
PubChem CID58404377
Molecular FormulaC20H27NO7
Molecular Weight393.44 g/mol
Exact Mass393.18
IUPAC Name4-[3-ethoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxybenzoic acid
SMILESCCOC(=O)C1(NC(=O)OC(C)(C)C)CCC(Oc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C20H27NO7/c1-5-26-17(24)20(21-18(25)28-19(2,3)4)11-10-15(12-20)27-14-8-6-13(7-9-14)16(22)23/h6-9,15H,5,10-12H2,1-4H3,(H,21,25)(H,22,23)
InChIKeyJZFQHUJRVUYVJK-UHFFFAOYSA-N
XLogP3.14
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[3-ethoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxybenzoic acid with MolForge

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Related Compounds

ethyl 3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 58404461
trans-ethyl (1S,3R)-3-iodo-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 101222822
ethyl 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carboxylate
CID 79646696
ethyl 3,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 170909922
cis-(1R,3R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 124634003
ethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate
CID 134303828
trans-benzyl (1S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 15431586
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylate
CID 24729717
ethyl 3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 134311846
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carboxylate
CID 171936530
methyl 1-(ethylamino)-3-phenoxycyclopentane-1-carboxylate
CID 79648611
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carboxylate
CID 67520206

Frequently Asked Questions

What is the IUPAC name of 4-[3-ethoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxybenzoic acid?
The IUPAC name of 4-[3-ethoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxybenzoic acid (CID 58404377) is 4-[3-ethoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxybenzoic acid.
What is the SMILES notation for 4-[3-ethoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxybenzoic acid?
The canonical SMILES for 4-[3-ethoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxybenzoic acid is CCOC(=O)C1(NC(=O)OC(C)(C)C)CCC(Oc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[3-ethoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxybenzoic acid?
The InChIKey is JZFQHUJRVUYVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO7/c1-5-26-17(24)20(21-18(25)28-19(2,3)4)11-10-15(12-20)27-14-8-6-13(7-9-14)16(22)23/h6-9,15H,5,10-12H2,1-4H3,(H,21,25)(H,22,23).
What are the key properties of 4-[3-ethoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxybenzoic acid?
4-[3-ethoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxybenzoic acid has a molecular weight of 393.44 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxybenzoic acid is sourced from PubChem (CID 58404377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).