tert-butyl N-[amino-[4-[2-(3-ethyl-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-2-oxoethyl]phenyl]methylidene]carbamate

C24H34N4O5 — CID 59043079

IUPACtert-butyl N-[amino-[4-[2-(3-ethyl-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-2-oxoethyl]phenyl]methylidene]carbamate
SMILESCCN1CCC2(CCN(C(=O)Cc3ccc(C(N)=NC(=O)OC(C)(C)C)cc3)CC2)OC1=O
InChIInChI=1S/C24H34N4O5/c1-5-27-13-10-24(33-22(27)31)11-14-28(15-12-24)19(29)16-17-6-8-18(9-7-17)20(25)26-21(30)32-23(2,3)4/h6-9H,5,10-16H2,1-4H3,(H2,25,26,30)
InChIKeyNBEDUNDBDFORFY-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.09
Rot. Bonds4

About tert-butyl N-[amino-[4-[2-(3-ethyl-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-2-oxoethyl]phenyl]methylidene]carbamate

tert-butyl N-[amino-[4-[2-(3-ethyl-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-2-oxoethyl]phenyl]methylidene]carbamate (PubChem CID 59043079) has the molecular formula C24H34N4O5 and a molecular weight of 458.56 g/mol. Its IUPAC name is tert-butyl N-[amino-[4-[2-(3-ethyl-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-2-oxoethyl]phenyl]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[amino-[4-[2-(3-ethyl-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-2-oxoethyl]phenyl]methylidene]carbamate
PubChem CID59043079
Molecular FormulaC24H34N4O5
Molecular Weight458.56 g/mol
Exact Mass458.25
IUPAC Nametert-butyl N-[amino-[4-[2-(3-ethyl-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-2-oxoethyl]phenyl]methylidene]carbamate
SMILESCCN1CCC2(CCN(C(=O)Cc3ccc(C(N)=NC(=O)OC(C)(C)C)cc3)CC2)OC1=O
InChIInChI=1S/C24H34N4O5/c1-5-27-13-10-24(33-22(27)31)11-14-28(15-12-24)19(29)16-17-6-8-18(9-7-17)20(25)26-21(30)32-23(2,3)4/h6-9H,5,10-16H2,1-4H3,(H2,25,26,30)
InChIKeyNBEDUNDBDFORFY-UHFFFAOYSA-N
XLogP3.09
TPSA114.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.09
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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Related Compounds

2-(4-Methylphenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]ethanone
CID 91916743
2-[9-[2-(4-Carbamimidoylphenyl)acetyl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid;2,2,2-trifluoroacetaldehyde
CID 157811212
9-[2-(4-Ethanimidoylphenyl)acetyl]-3-ethyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
CID 20622676
4-[2-(3-Ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-2-oxoethyl]benzenecarboximidamide
CID 20686988
9-(4-Ethanimidoylbenzoyl)-3-ethyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
CID 20687006
2-[8-[2-(4-Carbamimidoylphenyl)acetyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
CID 22975616
Tert-butyl 3-(4-carbamimidoylphenyl)-2-oxo-8-azaspiro[4.5]dec-3-ene-8-carboxylate
CID 22975789
2-[9-[2-(4-Carbamimidoylphenyl)acetyl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid
CID 23435731
2-[9-(4-Carbamimidoylbenzoyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid
CID 23435807
[1-[(2R)-2-methyl-4-oxo-4-[4-(N'-propan-2-yloxycarbonylcarbamimidoyl)phenyl]butanoyl]piperidin-4-yl] butaneperoxoate
CID 53659369
tert-butyl 4-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]acetyl]piperazine-1-carboxylate
CID 53902104
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[amino-[4-[2-(3-ethyl-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-2-oxoethyl]phenyl]methylidene]carbamate?
The IUPAC name of tert-butyl N-[amino-[4-[2-(3-ethyl-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-2-oxoethyl]phenyl]methylidene]carbamate (CID 59043079) is tert-butyl N-[amino-[4-[2-(3-ethyl-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-2-oxoethyl]phenyl]methylidene]carbamate.
What is the SMILES notation for tert-butyl N-[amino-[4-[2-(3-ethyl-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-2-oxoethyl]phenyl]methylidene]carbamate?
The canonical SMILES for tert-butyl N-[amino-[4-[2-(3-ethyl-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-2-oxoethyl]phenyl]methylidene]carbamate is CCN1CCC2(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-3,9-diazaspiro[5.5]undecan-9-yl)-2-oxoethyl]phenyl]methylidene]carbamate?
The InChIKey is NBEDUNDBDFORFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O5/c1-5-27-13-10-24(33-22(27)31)11-14-28(15-12-24)19(29)16-17-6-8-18(9-7-17)20(25)26-21(30)32-23(2,3)4/h6-9H,5,10-16H2,1-4H3,(H2,25,26,30).
What are the key properties of tert-butyl N-[amino-[4-[2-(3-ethyl-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-2-oxoethyl]phenyl]methylidene]carbamate?
tert-butyl N-[amino-[4-[2-(3-ethyl-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-2-oxoethyl]phenyl]methylidene]carbamate has a molecular weight of 458.56 g/mol, XLogP of 3.09, 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-3,9-diazaspiro[5.5]undecan-9-yl)-2-oxoethyl]phenyl]methylidene]carbamate is sourced from PubChem (CID 59043079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).