tert-butyl N-[[(2R,3R,5R)-2-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-3-yl]methyl]carbamate

C21H29N3O5 — CID 159757493

IUPACtert-butyl N-[[(2R,3R,5R)-2-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-3-yl]methyl]carbamate
SMILESCC(=O)[C@H]1[C@@H](CNC(=O)OC(C)(C)C)C[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C21H29N3O5/c1-14(25)18-16(11-22-19(26)29-21(2,3)4)10-17-12-23(18)20(27)24(17)28-13-15-8-6-5-7-9-15/h5-9,16-18H,10-13H2,1-4H3,(H,22,26)/t16-,17-,18+/m1/s1
InChIKeyNGTLZXUPVAMJRO-KURKYZTESA-N
MW403.48 g/mol
LogP2.73
Rot. Bonds6

About tert-butyl N-[[(2R,3R,5R)-2-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-3-yl]methyl]carbamate

tert-butyl N-[[(2R,3R,5R)-2-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-3-yl]methyl]carbamate (PubChem CID 159757493) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is tert-butyl N-[[(2R,3R,5R)-2-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2R,3R,5R)-2-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-3-yl]methyl]carbamate
PubChem CID159757493
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Nametert-butyl N-[[(2R,3R,5R)-2-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-3-yl]methyl]carbamate
SMILESCC(=O)[C@H]1[C@@H](CNC(=O)OC(C)(C)C)C[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C21H29N3O5/c1-14(25)18-16(11-22-19(26)29-21(2,3)4)10-17-12-23(18)20(27)24(17)28-13-15-8-6-5-7-9-15/h5-9,16-18H,10-13H2,1-4H3,(H,22,26)/t16-,17-,18+/m1/s1
InChIKeyNGTLZXUPVAMJRO-KURKYZTESA-N
XLogP2.73
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[(2R,3R,5R)-2-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-3-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

(2S,3S,5R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 134363341
methyl (5R)-3-[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 140855268
tert-butyl N-[2-[(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyethylcarbamoyl]carbamate
CID 123973399
tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 67979908
tert-butyl N-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-thiadiazol-2-yl]methyl]carbamate
CID 86701398
tert-butyl (5S)-2-oxo-5-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate
CID 118073932
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[5-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]carbamimidoyl]carbamate
CID 137031767
tert-butyl N-[2-hydroxy-1-[5-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate
CID 123588548
benzyl (2S,4S)-4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
CID 66600351
benzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
CID 150065118
tert-butyl (2R,4R)-4-methyl-2-[2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]acetyl]pyrrolidine-1-carboxylate
CID 157255105
tert-butyl N-[2-[(8-carbamoyl-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)oxy]ethyl]carbamate
CID 68930133

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2R,3R,5R)-2-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2R,3R,5R)-2-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-3-yl]methyl]carbamate (CID 159757493) is tert-butyl N-[[(2R,3R,5R)-2-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2R,3R,5R)-2-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2R,3R,5R)-2-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-3-yl]methyl]carbamate is CC(=O)[C@H]1[C@@H](CNC(=O)OC(C)(C)C)C[C@@H]2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of tert-butyl N-[[(2R,3R,5R)-2-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-3-yl]methyl]carbamate?
The InChIKey is NGTLZXUPVAMJRO-KURKYZTESA-N. The full InChI is InChI=1S/C21H29N3O5/c1-14(25)18-16(11-22-19(26)29-21(2,3)4)10-17-12-23(18)20(27)24(17)28-13-15-8-6-5-7-9-15/h5-9,16-18H,10-13H2,1-4H3,(H,22,26)/t16-,17-,18+/m1/s1.
What are the key properties of tert-butyl N-[[(2R,3R,5R)-2-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-3-yl]methyl]carbamate?
tert-butyl N-[[(2R,3R,5R)-2-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-3-yl]methyl]carbamate has a molecular weight of 403.48 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2R,3R,5R)-2-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-3-yl]methyl]carbamate is sourced from PubChem (CID 159757493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).