ethyl 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclobutyl]propanoate

C21H31NO6 — CID 18427801

IUPACethyl 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclobutyl]propanoate
SMILESCCOC(=O)CC(O)C1(NC(=O)OC(C)(C)C)CC(OCc2ccccc2)C1
InChIInChI=1S/C21H31NO6/c1-5-26-18(24)11-17(23)21(22-19(25)28-20(2,3)4)12-16(13-21)27-14-15-9-7-6-8-10-15/h6-10,16-17,23H,5,11-14H2,1-4H3,(H,22,25)
InChIKeyQMNMIJPRALXOIK-UHFFFAOYSA-N
MW393.48 g/mol
LogP2.94
Rot. Bonds8

About ethyl 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclobutyl]propanoate

ethyl 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclobutyl]propanoate (PubChem CID 18427801) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclobutyl]propanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclobutyl]propanoate
PubChem CID18427801
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Nameethyl 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclobutyl]propanoate
SMILESCCOC(=O)CC(O)C1(NC(=O)OC(C)(C)C)CC(OCc2ccccc2)C1
InChIInChI=1S/C21H31NO6/c1-5-26-18(24)11-17(23)21(22-19(25)28-20(2,3)4)12-16(13-21)27-14-15-9-7-6-8-10-15/h6-10,16-17,23H,5,11-14H2,1-4H3,(H,22,25)
InChIKeyQMNMIJPRALXOIK-UHFFFAOYSA-N
XLogP2.94
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclobutyl]propanoate?
The IUPAC name of ethyl 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclobutyl]propanoate (CID 18427801) is ethyl 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclobutyl]propanoate.
What is the SMILES notation for ethyl 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclobutyl]propanoate?
The canonical SMILES for ethyl 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclobutyl]propanoate is CCOC(=O)CC(O)C1(NC(=O)OC(C)(C)C)CC(OCc2ccccc2)C1.
What is the InChIKey of ethyl 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclobutyl]propanoate?
The InChIKey is QMNMIJPRALXOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO6/c1-5-26-18(24)11-17(23)21(22-19(25)28-20(2,3)4)12-16(13-21)27-14-15-9-7-6-8-10-15/h6-10,16-17,23H,5,11-14H2,1-4H3,(H,22,25).
What are the key properties of ethyl 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclobutyl]propanoate?
ethyl 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclobutyl]propanoate has a molecular weight of 393.48 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclobutyl]propanoate is sourced from PubChem (CID 18427801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).