tert-butyl 2-[(3S,7S)-3-(ethylamino)-2-oxo-7-phenylazepan-1-yl]acetate

C20H30N2O3 — CID 71032139

IUPACtert-butyl 2-[(3S,7S)-3-(ethylamino)-2-oxo-7-phenylazepan-1-yl]acetate
SMILESCCN[C@H]1CCC[C@@H](c2ccccc2)N(CC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C20H30N2O3/c1-5-21-16-12-9-13-17(15-10-7-6-8-11-15)22(19(16)24)14-18(23)25-20(2,3)4/h6-8,10-11,16-17,21H,5,9,12-14H2,1-4H3/t16-,17-/m0/s1
InChIKeyAASIGWZUSYOSMT-IRXDYDNUSA-N
MW346.47 g/mol
LogP3.06
Rot. Bonds5

About tert-butyl 2-[(3S,7S)-3-(ethylamino)-2-oxo-7-phenylazepan-1-yl]acetate

tert-butyl 2-[(3S,7S)-3-(ethylamino)-2-oxo-7-phenylazepan-1-yl]acetate (PubChem CID 71032139) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is tert-butyl 2-[(3S,7S)-3-(ethylamino)-2-oxo-7-phenylazepan-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S,7S)-3-(ethylamino)-2-oxo-7-phenylazepan-1-yl]acetate
PubChem CID71032139
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Nametert-butyl 2-[(3S,7S)-3-(ethylamino)-2-oxo-7-phenylazepan-1-yl]acetate
SMILESCCN[C@H]1CCC[C@@H](c2ccccc2)N(CC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C20H30N2O3/c1-5-21-16-12-9-13-17(15-10-7-6-8-11-15)22(19(16)24)14-18(23)25-20(2,3)4/h6-8,10-11,16-17,21H,5,9,12-14H2,1-4H3/t16-,17-/m0/s1
InChIKeyAASIGWZUSYOSMT-IRXDYDNUSA-N
XLogP3.06
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[(3S,7S)-3-(ethylamino)-2-oxo-7-phenylazepan-1-yl]acetate with MolForge

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Related Compounds

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CID 67868960
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3-(methylamino)-7-phenyl-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S,7S)-3-(ethylamino)-2-oxo-7-phenylazepan-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S,7S)-3-(ethylamino)-2-oxo-7-phenylazepan-1-yl]acetate (CID 71032139) is tert-butyl 2-[(3S,7S)-3-(ethylamino)-2-oxo-7-phenylazepan-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S,7S)-3-(ethylamino)-2-oxo-7-phenylazepan-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S,7S)-3-(ethylamino)-2-oxo-7-phenylazepan-1-yl]acetate is CCN[C@H]1CCC[C@@H](c2ccccc2)N(CC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 2-[(3S,7S)-3-(ethylamino)-2-oxo-7-phenylazepan-1-yl]acetate?
The InChIKey is AASIGWZUSYOSMT-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-5-21-16-12-9-13-17(15-10-7-6-8-11-15)22(19(16)24)14-18(23)25-20(2,3)4/h6-8,10-11,16-17,21H,5,9,12-14H2,1-4H3/t16-,17-/m0/s1.
What are the key properties of tert-butyl 2-[(3S,7S)-3-(ethylamino)-2-oxo-7-phenylazepan-1-yl]acetate?
tert-butyl 2-[(3S,7S)-3-(ethylamino)-2-oxo-7-phenylazepan-1-yl]acetate has a molecular weight of 346.47 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S,7S)-3-(ethylamino)-2-oxo-7-phenylazepan-1-yl]acetate is sourced from PubChem (CID 71032139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).