tert-butyl (4S)-4-[[(4R,6S)-2-oxo-3-phenylmethoxy-1,3-diazabicyclo[2.2.1]heptane-6-carbonyl]amino]azepane-1-carboxylate

C24H34N4O5 — CID 89169653

IUPACtert-butyl (4S)-4-[[(4R,6S)-2-oxo-3-phenylmethoxy-1,3-diazabicyclo[2.2.1]heptane-6-carbonyl]amino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](NC(=O)[C@@H]2C[C@@H]3CN2C(=O)N3OCc2ccccc2)CC1
InChIInChI=1S/C24H34N4O5/c1-24(2,3)33-23(31)26-12-7-10-18(11-13-26)25-21(29)20-14-19-15-27(20)22(30)28(19)32-16-17-8-5-4-6-9-17/h4-6,8-9,18-20H,7,10-16H2,1-3H3,(H,25,29)/t18-,19+,20-/m0/s1
InChIKeyVBFCAMMPWBBYMO-ZCNNSNEGSA-N
MW458.56 g/mol
LogP2.90
Rot. Bonds5

About tert-butyl (4S)-4-[[(4R,6S)-2-oxo-3-phenylmethoxy-1,3-diazabicyclo[2.2.1]heptane-6-carbonyl]amino]azepane-1-carboxylate

tert-butyl (4S)-4-[[(4R,6S)-2-oxo-3-phenylmethoxy-1,3-diazabicyclo[2.2.1]heptane-6-carbonyl]amino]azepane-1-carboxylate (PubChem CID 89169653) has the molecular formula C24H34N4O5 and a molecular weight of 458.56 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[(4R,6S)-2-oxo-3-phenylmethoxy-1,3-diazabicyclo[2.2.1]heptane-6-carbonyl]amino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[[(4R,6S)-2-oxo-3-phenylmethoxy-1,3-diazabicyclo[2.2.1]heptane-6-carbonyl]amino]azepane-1-carboxylate
PubChem CID89169653
Molecular FormulaC24H34N4O5
Molecular Weight458.56 g/mol
Exact Mass458.25
IUPAC Nametert-butyl (4S)-4-[[(4R,6S)-2-oxo-3-phenylmethoxy-1,3-diazabicyclo[2.2.1]heptane-6-carbonyl]amino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](NC(=O)[C@@H]2C[C@@H]3CN2C(=O)N3OCc2ccccc2)CC1
InChIInChI=1S/C24H34N4O5/c1-24(2,3)33-23(31)26-12-7-10-18(11-13-26)25-21(29)20-14-19-15-27(20)22(30)28(19)32-16-17-8-5-4-6-9-17/h4-6,8-9,18-20H,7,10-16H2,1-3H3,(H,25,29)/t18-,19+,20-/m0/s1
InChIKeyVBFCAMMPWBBYMO-ZCNNSNEGSA-N
XLogP2.90
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (4S)-4-[[(4R,6S)-2-oxo-3-phenylmethoxy-1,3-diazabicyclo[2.2.1]heptane-6-carbonyl]amino]azepane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

benzyl 4-[[(5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 145446552
N-(4-methylcycloheptyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 123972828
tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[2-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)hydrazinyl]ethyl]amino]piperidine-1-carboxylate
CID 123448890
tert-butyl N-[1-[2-oxo-2-[2-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)hydrazinyl]ethyl]piperidin-4-yl]carbamate
CID 123198690
tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-3-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]propyl]amino]piperidine-1-carboxylate
CID 157321635
tert-butyl (3S)-3-aminooxypiperidine-1-carboxylate;tert-butyl (3S)-3-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypiperidine-1-carboxylate;methane;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 161387462
tert-butyl 2-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]-1,4-oxazepane-4-carboxylate
CID 86693996
tert-butyl 4-[[(2S,5R)-7-oxo-6-phenoxycarbothioyloxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 86659594
tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 67979908
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
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
tert-butyl 4-[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
CID 86701384

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[(4R,6S)-2-oxo-3-phenylmethoxy-1,3-diazabicyclo[2.2.1]heptane-6-carbonyl]amino]azepane-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[[(4R,6S)-2-oxo-3-phenylmethoxy-1,3-diazabicyclo[2.2.1]heptane-6-carbonyl]amino]azepane-1-carboxylate (CID 89169653) is tert-butyl (4S)-4-[[(4R,6S)-2-oxo-3-phenylmethoxy-1,3-diazabicyclo[2.2.1]heptane-6-carbonyl]amino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[[(4R,6S)-2-oxo-3-phenylmethoxy-1,3-diazabicyclo[2.2.1]heptane-6-carbonyl]amino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[[(4R,6S)-2-oxo-3-phenylmethoxy-1,3-diazabicyclo[2.2.1]heptane-6-carbonyl]amino]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](NC(=O)[C@@H]2C[C@@H]3CN2C(=O)N3OCc2ccccc2)CC1.
What is the InChIKey of tert-butyl (4S)-4-[[(4R,6S)-2-oxo-3-phenylmethoxy-1,3-diazabicyclo[2.2.1]heptane-6-carbonyl]amino]azepane-1-carboxylate?
The InChIKey is VBFCAMMPWBBYMO-ZCNNSNEGSA-N. The full InChI is InChI=1S/C24H34N4O5/c1-24(2,3)33-23(31)26-12-7-10-18(11-13-26)25-21(29)20-14-19-15-27(20)22(30)28(19)32-16-17-8-5-4-6-9-17/h4-6,8-9,18-20H,7,10-16H2,1-3H3,(H,25,29)/t18-,19+,20-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[[(4R,6S)-2-oxo-3-phenylmethoxy-1,3-diazabicyclo[2.2.1]heptane-6-carbonyl]amino]azepane-1-carboxylate?
tert-butyl (4S)-4-[[(4R,6S)-2-oxo-3-phenylmethoxy-1,3-diazabicyclo[2.2.1]heptane-6-carbonyl]amino]azepane-1-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[[(4R,6S)-2-oxo-3-phenylmethoxy-1,3-diazabicyclo[2.2.1]heptane-6-carbonyl]amino]azepane-1-carboxylate is sourced from PubChem (CID 89169653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).