ethyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclobutyl]-4-nitrobutanoate

C22H32N2O7 — CID 18427804

IUPACethyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclobutyl]-4-nitrobutanoate
SMILESCCOC(=O)CC(C[N+](=O)[O-])C1(NC(=O)OC(C)(C)C)CC(OCc2ccccc2)C1
InChIInChI=1S/C22H32N2O7/c1-5-29-19(25)11-17(14-24(27)28)22(23-20(26)31-21(2,3)4)12-18(13-22)30-15-16-9-7-6-8-10-16/h6-10,17-18H,5,11-15H2,1-4H3,(H,23,26)
InChIKeyFSEWECIPKBDILT-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.48
Rot. Bonds10

About ethyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclobutyl]-4-nitrobutanoate

ethyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclobutyl]-4-nitrobutanoate (PubChem CID 18427804) has the molecular formula C22H32N2O7 and a molecular weight of 436.51 g/mol. Its IUPAC name is ethyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclobutyl]-4-nitrobutanoate.

Molecular Properties

Compound Nameethyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclobutyl]-4-nitrobutanoate
PubChem CID18427804
Molecular FormulaC22H32N2O7
Molecular Weight436.51 g/mol
Exact Mass436.22
IUPAC Nameethyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclobutyl]-4-nitrobutanoate
SMILESCCOC(=O)CC(C[N+](=O)[O-])C1(NC(=O)OC(C)(C)C)CC(OCc2ccccc2)C1
InChIInChI=1S/C22H32N2O7/c1-5-29-19(25)11-17(14-24(27)28)22(23-20(26)31-21(2,3)4)12-18(13-22)30-15-16-9-7-6-8-10-16/h6-10,17-18H,5,11-15H2,1-4H3,(H,23,26)
InChIKeyFSEWECIPKBDILT-UHFFFAOYSA-N
XLogP3.48
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclobutyl]-4-nitrobutanoate?
The IUPAC name of ethyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclobutyl]-4-nitrobutanoate (CID 18427804) is ethyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclobutyl]-4-nitrobutanoate.
What is the SMILES notation for ethyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclobutyl]-4-nitrobutanoate?
The canonical SMILES for ethyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclobutyl]-4-nitrobutanoate is CCOC(=O)CC(C[N+](=O)[O-])C1(NC(=O)OC(C)(C)C)CC(OCc2ccccc2)C1.
What is the InChIKey of ethyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclobutyl]-4-nitrobutanoate?
The InChIKey is FSEWECIPKBDILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O7/c1-5-29-19(25)11-17(14-24(27)28)22(23-20(26)31-21(2,3)4)12-18(13-22)30-15-16-9-7-6-8-10-16/h6-10,17-18H,5,11-15H2,1-4H3,(H,23,26).
What are the key properties of ethyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclobutyl]-4-nitrobutanoate?
ethyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclobutyl]-4-nitrobutanoate has a molecular weight of 436.51 g/mol, XLogP of 3.48, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclobutyl]-4-nitrobutanoate is sourced from PubChem (CID 18427804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).