formic acid;methyl 4-[[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]amino]benzoate

C17H21N3O7 — CID 155971719

IUPACformic acid;methyl 4-[[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2C[C@H]3COC[C@@H](C2)C(=O)N3)cc1.O=CO
InChIInChI=1S/C16H19N3O5.CH2O2/c1-23-15(21)10-2-4-12(5-3-10)18-16(22)19-6-11-8-24-9-13(7-19)17-14(11)20;2-1-3/h2-5,11,13H,6-9H2,1H3,(H,17,20)(H,18,22);1H,(H,2,3)/t11-,13+;/m1./s1
InChIKeyMANIGBDOMBGAJK-YLAFAASESA-N
MW379.37 g/mol
LogP0.15
Rot. Bonds2

About formic acid;methyl 4-[[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]amino]benzoate

formic acid;methyl 4-[[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]amino]benzoate (PubChem CID 155971719) has the molecular formula C17H21N3O7 and a molecular weight of 379.37 g/mol. Its IUPAC name is formic acid;methyl 4-[[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameformic acid;methyl 4-[[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]amino]benzoate
PubChem CID155971719
Molecular FormulaC17H21N3O7
Molecular Weight379.37 g/mol
Exact Mass379.14
IUPAC Nameformic acid;methyl 4-[[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2C[C@H]3COC[C@@H](C2)C(=O)N3)cc1.O=CO
InChIInChI=1S/C16H19N3O5.CH2O2/c1-23-15(21)10-2-4-12(5-3-10)18-16(22)19-6-11-8-24-9-13(7-19)17-14(11)20;2-1-3/h2-5,11,13H,6-9H2,1H3,(H,17,20)(H,18,22);1H,(H,2,3)/t11-,13+;/m1./s1
InChIKeyMANIGBDOMBGAJK-YLAFAASESA-N
XLogP0.15
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide
CID 155911832
(1S,5R)-10-oxo-N-(2-phenoxyphenyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide
CID 155913503
methyl 4-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonylamino)benzoate
CID 71992678
(1S,5R)-7-(3H-benzimidazole-5-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;formic acid
CID 155972287
(1R,5S)-N-(4-cyclohexylphenyl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
CID 133124499
methyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate
CID 113104639
(1S,5R)-7-[3-(3,4,5-trimethoxyphenyl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155505978
methyl 4-[[(2R)-2-ethylmorpholine-4-carbonyl]amino]benzoate
CID 94878692
methyl 4-[[(2S)-2-ethylmorpholine-4-carbonyl]amino]benzoate
CID 95160013
methyl 4-[(5-oxomorpholine-3-carbonyl)amino]benzoate
CID 110696837
(1S,5R)-N-[4-ethoxy-3-(trifluoromethyl)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
CID 72854907
methyl 4-[[(3R)-3-(2-methoxybenzoyl)piperidine-1-carbonyl]amino]benzoate
CID 42394704

Frequently Asked Questions

What is the IUPAC name of formic acid;methyl 4-[[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]amino]benzoate?
The IUPAC name of formic acid;methyl 4-[[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]amino]benzoate (CID 155971719) is formic acid;methyl 4-[[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]amino]benzoate.
What is the SMILES notation for formic acid;methyl 4-[[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]amino]benzoate?
The canonical SMILES for formic acid;methyl 4-[[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)N2C[C@H]3COC[C@@H](C2)C(=O)N3)cc1.O=CO.
What is the InChIKey of formic acid;methyl 4-[[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]amino]benzoate?
The InChIKey is MANIGBDOMBGAJK-YLAFAASESA-N. The full InChI is InChI=1S/C16H19N3O5.CH2O2/c1-23-15(21)10-2-4-12(5-3-10)18-16(22)19-6-11-8-24-9-13(7-19)17-14(11)20;2-1-3/h2-5,11,13H,6-9H2,1H3,(H,17,20)(H,18,22);1H,(H,2,3)/t11-,13+;/m1./s1.
What are the key properties of formic acid;methyl 4-[[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]amino]benzoate?
formic acid;methyl 4-[[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]amino]benzoate has a molecular weight of 379.37 g/mol, XLogP of 0.15, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;methyl 4-[[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]amino]benzoate is sourced from PubChem (CID 155971719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).