methyl N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]carbamate

C21H26N2O4 — CID 71620942

IUPACmethyl N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]carbamate
SMILESCCOc1ccc(N2CC(Oc3ccc([C@H](C)NC(=O)OC)cc3)C2)cc1
InChIInChI=1S/C21H26N2O4/c1-4-26-18-11-7-17(8-12-18)23-13-20(14-23)27-19-9-5-16(6-10-19)15(2)22-21(24)25-3/h5-12,15,20H,4,13-14H2,1-3H3,(H,22,24)/t15-/m0/s1
InChIKeyWXTZKTRXTALJCJ-HNNXBMFYSA-N
MW370.45 g/mol
LogP3.77
Rot. Bonds7

About methyl N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]carbamate

methyl N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]carbamate (PubChem CID 71620942) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is methyl N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]carbamate
PubChem CID71620942
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Namemethyl N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]carbamate
SMILESCCOc1ccc(N2CC(Oc3ccc([C@H](C)NC(=O)OC)cc3)C2)cc1
InChIInChI=1S/C21H26N2O4/c1-4-26-18-11-7-17(8-12-18)23-13-20(14-23)27-19-9-5-16(6-10-19)15(2)22-21(24)25-3/h5-12,15,20H,4,13-14H2,1-3H3,(H,22,24)/t15-/m0/s1
InChIKeyWXTZKTRXTALJCJ-HNNXBMFYSA-N
XLogP3.77
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]carbamate?
The IUPAC name of methyl N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]carbamate (CID 71620942) is methyl N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]carbamate is CCOc1ccc(N2CC(Oc3ccc([C@H](C)NC(=O)OC)cc3)C2)cc1.
What is the InChIKey of methyl N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]carbamate?
The InChIKey is WXTZKTRXTALJCJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-4-26-18-11-7-17(8-12-18)23-13-20(14-23)27-19-9-5-16(6-10-19)15(2)22-21(24)25-3/h5-12,15,20H,4,13-14H2,1-3H3,(H,22,24)/t15-/m0/s1.
What are the key properties of methyl N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]carbamate?
methyl N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]carbamate has a molecular weight of 370.45 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]carbamate is sourced from PubChem (CID 71620942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).