tert-butyl 3-[2-[[(5S,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methylamino]-2-oxoethyl]azetidine-1-carboxylate

C18H28N4O5 — CID 97071794

IUPACtert-butyl 3-[2-[[(5S,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methylamino]-2-oxoethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC(=O)NC[C@H]2CCC[C@]23NC(=O)NC3=O)C1
InChIInChI=1S/C18H28N4O5/c1-17(2,3)27-16(26)22-9-11(10-22)7-13(23)19-8-12-5-4-6-18(12)14(24)20-15(25)21-18/h11-12H,4-10H2,1-3H3,(H,19,23)(H2,20,21,24,25)/t12-,18+/m1/s1
InChIKeyIBHKHXZWNOUIEP-XIKOKIGWSA-N
MW380.45 g/mol
LogP0.74
Rot. Bonds4

About tert-butyl 3-[2-[[(5S,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methylamino]-2-oxoethyl]azetidine-1-carboxylate

tert-butyl 3-[2-[[(5S,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methylamino]-2-oxoethyl]azetidine-1-carboxylate (PubChem CID 97071794) has the molecular formula C18H28N4O5 and a molecular weight of 380.45 g/mol. Its IUPAC name is tert-butyl 3-[2-[[(5S,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methylamino]-2-oxoethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[[(5S,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methylamino]-2-oxoethyl]azetidine-1-carboxylate
PubChem CID97071794
Molecular FormulaC18H28N4O5
Molecular Weight380.45 g/mol
Exact Mass380.21
IUPAC Nametert-butyl 3-[2-[[(5S,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methylamino]-2-oxoethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC(=O)NC[C@H]2CCC[C@]23NC(=O)NC3=O)C1
InChIInChI=1S/C18H28N4O5/c1-17(2,3)27-16(26)22-9-11(10-22)7-13(23)19-8-12-5-4-6-18(12)14(24)20-15(25)21-18/h11-12H,4-10H2,1-3H3,(H,19,23)(H2,20,21,24,25)/t12-,18+/m1/s1
InChIKeyIBHKHXZWNOUIEP-XIKOKIGWSA-N
XLogP0.74
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[2-[[(5S,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methylamino]-2-oxoethyl]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[[(5S,6R)-2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl]methyl]carbamate
CID 95566495
tert-butyl N-[[(5R,6R)-2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl]methyl]carbamate
CID 95566497
tert-butyl N-[[(5R,6R)-3-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl]methyl]carbamate
CID 99813858
N-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-7-methyl-2,3-dihydro-1H-indene-4-carboxamide
CID 128555479
tert-butyl 3-[[[1-(dimethylamino)cyclohexyl]methylamino]methyl]piperidine-1-carboxylate
CID 113239053
1-[[(5S,9S)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-3-(3-ethyl-4-methylphenyl)urea
CID 124615846
N-[[(5S,9S)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-1-propylindole-3-carboxamide
CID 97099072
tert-butyl 3-(butylaminomethyl)azetidine-1-carboxylate
CID 71304630
tert-butyl 3-(2-hydroxypropan-2-yl)-5-oxopiperazine-1-carboxylate;ethane
CID 169255055
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl)acetamide
CID 166429686
tert-butyl 3-(cyclohexylmethylamino)azetidine-1-carboxylate
CID 63302844
tert-butyl 3-[[1-(methylamino)cyclopropyl]methyl]azetidine-1-carboxylate
CID 84702067

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[(5S,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methylamino]-2-oxoethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[[(5S,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methylamino]-2-oxoethyl]azetidine-1-carboxylate (CID 97071794) is tert-butyl 3-[2-[[(5S,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methylamino]-2-oxoethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[[(5S,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methylamino]-2-oxoethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[[(5S,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methylamino]-2-oxoethyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CC(=O)NC[C@H]2CCC[C@]23NC(=O)NC3=O)C1.
What is the InChIKey of tert-butyl 3-[2-[[(5S,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methylamino]-2-oxoethyl]azetidine-1-carboxylate?
The InChIKey is IBHKHXZWNOUIEP-XIKOKIGWSA-N. The full InChI is InChI=1S/C18H28N4O5/c1-17(2,3)27-16(26)22-9-11(10-22)7-13(23)19-8-12-5-4-6-18(12)14(24)20-15(25)21-18/h11-12H,4-10H2,1-3H3,(H,19,23)(H2,20,21,24,25)/t12-,18+/m1/s1.
What are the key properties of tert-butyl 3-[2-[[(5S,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methylamino]-2-oxoethyl]azetidine-1-carboxylate?
tert-butyl 3-[2-[[(5S,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methylamino]-2-oxoethyl]azetidine-1-carboxylate has a molecular weight of 380.45 g/mol, XLogP of 0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[[(5S,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methylamino]-2-oxoethyl]azetidine-1-carboxylate is sourced from PubChem (CID 97071794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).