tert-butyl N-[[(5R,6R)-3-[(3-fluorophenyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl]methyl]carbamate

C21H28FN3O4 — CID 97219686

IUPACtert-butyl N-[[(5R,6R)-3-[(3-fluorophenyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CCCC[C@@]12NC(=O)N(Cc1cccc(F)c1)C2=O
InChIInChI=1S/C21H28FN3O4/c1-20(2,3)29-19(28)23-12-15-8-4-5-10-21(15)17(26)25(18(27)24-21)13-14-7-6-9-16(22)11-14/h6-7,9,11,15H,4-5,8,10,12-13H2,1-3H3,(H,23,28)(H,24,27)/t15-,21-/m1/s1
InChIKeyQVLADQDXUGMXDM-QVKFZJNVSA-N
MW405.47 g/mol
LogP3.33
Rot. Bonds4

About tert-butyl N-[[(5R,6R)-3-[(3-fluorophenyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl]methyl]carbamate

tert-butyl N-[[(5R,6R)-3-[(3-fluorophenyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl]methyl]carbamate (PubChem CID 97219686) has the molecular formula C21H28FN3O4 and a molecular weight of 405.47 g/mol. Its IUPAC name is tert-butyl N-[[(5R,6R)-3-[(3-fluorophenyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(5R,6R)-3-[(3-fluorophenyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl]methyl]carbamate
PubChem CID97219686
Molecular FormulaC21H28FN3O4
Molecular Weight405.47 g/mol
Exact Mass405.21
IUPAC Nametert-butyl N-[[(5R,6R)-3-[(3-fluorophenyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CCCC[C@@]12NC(=O)N(Cc1cccc(F)c1)C2=O
InChIInChI=1S/C21H28FN3O4/c1-20(2,3)29-19(28)23-12-15-8-4-5-10-21(15)17(26)25(18(27)24-21)13-14-7-6-9-16(22)11-14/h6-7,9,11,15H,4-5,8,10,12-13H2,1-3H3,(H,23,28)(H,24,27)/t15-,21-/m1/s1
InChIKeyQVLADQDXUGMXDM-QVKFZJNVSA-N
XLogP3.33
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[(5R,6R)-3-[(3-fluorophenyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(5R,6R)-6-methyl-3-[(3-methylphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 40898355
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955970
N-ethyl-N-[(3-fluorophenyl)methyl]-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 51189981
3-[(3-chlorophenyl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 3330388
(5R,6S)-3-[[ethyl-[(3-fluorophenyl)methyl]amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 31281288
tert-butyl N-[4-[(3-fluorophenyl)methylamino]cyclohexyl]carbamate
CID 86277339
tert-butyl N-[[(3S)-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
CID 97174399
N-[3-(3-fluorophenyl)phenyl]-2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 51592951
tert-butyl N-[[(2S)-1-[(3-carbamoylphenyl)methyl]piperidin-2-yl]methyl]carbamate
CID 94375785
tert-butyl 2-[(3-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 10544841

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(5R,6R)-3-[(3-fluorophenyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(5R,6R)-3-[(3-fluorophenyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl]methyl]carbamate (CID 97219686) is tert-butyl N-[[(5R,6R)-3-[(3-fluorophenyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(5R,6R)-3-[(3-fluorophenyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(5R,6R)-3-[(3-fluorophenyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@H]1CCCC[C@@]12NC(=O)N(Cc1cccc(F)c1)C2=O.
What is the InChIKey of tert-butyl N-[[(5R,6R)-3-[(3-fluorophenyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl]methyl]carbamate?
The InChIKey is QVLADQDXUGMXDM-QVKFZJNVSA-N. The full InChI is InChI=1S/C21H28FN3O4/c1-20(2,3)29-19(28)23-12-15-8-4-5-10-21(15)17(26)25(18(27)24-21)13-14-7-6-9-16(22)11-14/h6-7,9,11,15H,4-5,8,10,12-13H2,1-3H3,(H,23,28)(H,24,27)/t15-,21-/m1/s1.
What are the key properties of tert-butyl N-[[(5R,6R)-3-[(3-fluorophenyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl]methyl]carbamate?
tert-butyl N-[[(5R,6R)-3-[(3-fluorophenyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl]methyl]carbamate has a molecular weight of 405.47 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(5R,6R)-3-[(3-fluorophenyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl]methyl]carbamate is sourced from PubChem (CID 97219686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).