benzyl 4-[[(5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate

C27H32N4O5 — CID 145446552

IUPACbenzyl 4-[[(5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate
SMILESO=C(NC1CCN(C(=O)OCc2ccccc2)CC1)C1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C27H32N4O5/c32-25(28-22-13-15-29(16-14-22)27(34)35-18-20-7-3-1-4-8-20)24-12-11-23-17-30(24)26(33)31(23)36-19-21-9-5-2-6-10-21/h1-10,22-24H,11-19H2,(H,28,32)/t23-,24?/m1/s1
InChIKeyLSXSQYJTUZWNEJ-MIHMCVIASA-N
MW492.58 g/mol
LogP3.30
Rot. Bonds7

About benzyl 4-[[(5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate

benzyl 4-[[(5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 145446552) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is benzyl 4-[[(5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[(5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate
PubChem CID145446552
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC Namebenzyl 4-[[(5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate
SMILESO=C(NC1CCN(C(=O)OCc2ccccc2)CC1)C1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C27H32N4O5/c32-25(28-22-13-15-29(16-14-22)27(34)35-18-20-7-3-1-4-8-20)24-12-11-23-17-30(24)26(33)31(23)36-19-21-9-5-2-6-10-21/h1-10,22-24H,11-19H2,(H,28,32)/t23-,24?/m1/s1
InChIKeyLSXSQYJTUZWNEJ-MIHMCVIASA-N
XLogP3.30
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 4-[[(5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

cyclohexanamine;(2S,5R)-N-cyclohexyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 157143758
(2S,5R)-N-(1-acetylpiperidin-4-yl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;benzyl 4-[2-oxo-2-[(5R)-5-(phenylmethoxymethyl)piperidin-2-yl]ethyl]piperidine-1-carboxylate
CID 158523211
N-(4-methylcycloheptyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 123972828
(2S,5R)-7-oxo-6-phenylmethoxy-N-(1-prop-1-en-2-ylpiperidin-4-yl)oxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 158117600
N'-(cyclopentanecarbonyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 123709095
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
(2S,5R)-N'-butanoyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 135242970
(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 89169654
(2S)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 144643530
(2S,5R)-7-oxo-6-phenylmethoxy-N-propyl-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 166570955
(2R,5R)-N'-methylsulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 86694033
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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[(5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[(5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate (CID 145446552) is benzyl 4-[[(5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[(5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[(5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate is O=C(NC1CCN(C(=O)OCc2ccccc2)CC1)C1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of benzyl 4-[[(5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is LSXSQYJTUZWNEJ-MIHMCVIASA-N. The full InChI is InChI=1S/C27H32N4O5/c32-25(28-22-13-15-29(16-14-22)27(34)35-18-20-7-3-1-4-8-20)24-12-11-23-17-30(24)26(33)31(23)36-19-21-9-5-2-6-10-21/h1-10,22-24H,11-19H2,(H,28,32)/t23-,24?/m1/s1.
What are the key properties of benzyl 4-[[(5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate?
benzyl 4-[[(5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 492.58 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[(5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 145446552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).