tert-butyl N-[amino-[4-[2-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-2-oxoethyl]phenyl]methylidene]carbamate

C23H32N4O5 — CID 59043075

IUPACtert-butyl N-[amino-[4-[2-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-2-oxoethyl]phenyl]methylidene]carbamate
SMILESCCN1CC2(CCN(C(=O)Cc3ccc(C(N)=NC(=O)OC(C)(C)C)cc3)CC2)OC1=O
InChIInChI=1S/C23H32N4O5/c1-5-26-15-23(32-21(26)30)10-12-27(13-11-23)18(28)14-16-6-8-17(9-7-16)19(24)25-20(29)31-22(2,3)4/h6-9H,5,10-15H2,1-4H3,(H2,24,25,29)
InChIKeyRINVNKDAEUPJKG-UHFFFAOYSA-N
MW444.53 g/mol
LogP2.70
Rot. Bonds4

About tert-butyl N-[amino-[4-[2-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-2-oxoethyl]phenyl]methylidene]carbamate

tert-butyl N-[amino-[4-[2-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-2-oxoethyl]phenyl]methylidene]carbamate (PubChem CID 59043075) has the molecular formula C23H32N4O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is tert-butyl N-[amino-[4-[2-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-2-oxoethyl]phenyl]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[amino-[4-[2-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-2-oxoethyl]phenyl]methylidene]carbamate
PubChem CID59043075
Molecular FormulaC23H32N4O5
Molecular Weight444.53 g/mol
Exact Mass444.24
IUPAC Nametert-butyl N-[amino-[4-[2-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-2-oxoethyl]phenyl]methylidene]carbamate
SMILESCCN1CC2(CCN(C(=O)Cc3ccc(C(N)=NC(=O)OC(C)(C)C)cc3)CC2)OC1=O
InChIInChI=1S/C23H32N4O5/c1-5-26-15-23(32-21(26)30)10-12-27(13-11-23)18(28)14-16-6-8-17(9-7-16)19(24)25-20(29)31-22(2,3)4/h6-9H,5,10-15H2,1-4H3,(H2,24,25,29)
InChIKeyRINVNKDAEUPJKG-UHFFFAOYSA-N
XLogP2.70
TPSA114.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[amino-[4-[2-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-2-oxoethyl]phenyl]methylidene]carbamate?
The IUPAC name of tert-butyl N-[amino-[4-[2-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-2-oxoethyl]phenyl]methylidene]carbamate (CID 59043075) is tert-butyl N-[amino-[4-[2-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-2-oxoethyl]phenyl]methylidene]carbamate.
What is the SMILES notation for tert-butyl N-[amino-[4-[2-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-2-oxoethyl]phenyl]methylidene]carbamate?
The canonical SMILES for tert-butyl N-[amino-[4-[2-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-2-oxoethyl]phenyl]methylidene]carbamate is CCN1CC2(CCN(C(=O)Cc3ccc(C(N)=NC(=O)OC(C)(C)C)cc3)CC2)OC1=O.
What is the InChIKey of tert-butyl N-[amino-[4-[2-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-2-oxoethyl]phenyl]methylidene]carbamate?
The InChIKey is RINVNKDAEUPJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O5/c1-5-26-15-23(32-21(26)30)10-12-27(13-11-23)18(28)14-16-6-8-17(9-7-16)19(24)25-20(29)31-22(2,3)4/h6-9H,5,10-15H2,1-4H3,(H2,24,25,29).
What are the key properties of tert-butyl N-[amino-[4-[2-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-2-oxoethyl]phenyl]methylidene]carbamate?
tert-butyl N-[amino-[4-[2-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-2-oxoethyl]phenyl]methylidene]carbamate has a molecular weight of 444.53 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[amino-[4-[2-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-2-oxoethyl]phenyl]methylidene]carbamate is sourced from PubChem (CID 59043075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).