1-[(1R,2R)-2-methylcyclopropyl]-7-methylidene-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-3-one

C9H13BNO3- — CID 88530566

IUPAC1-[(1R,2R)-2-methylcyclopropyl]-7-methylidene-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-3-one
SMILESC=C1CN2CC(=O)O[B-]2([C@@H]2C[C@H]2C)O1
InChIInChI=1S/C9H13BNO3/c1-6-3-8(6)10-11(4-7(2)13-10)5-9(12)14-10/h6,8H,2-5H2,1H3/q-1/t6-,8-,10?/m1/s1
InChIKeyPBUMMEWAAVCAJG-SXDVZSMVSA-N
MW194.02 g/mol
LogP0.74
Rot. Bonds1

About 1-[(1R,2R)-2-methylcyclopropyl]-7-methylidene-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-3-one

1-[(1R,2R)-2-methylcyclopropyl]-7-methylidene-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-3-one (PubChem CID 88530566) has the molecular formula C9H13BNO3- and a molecular weight of 194.02 g/mol. Its IUPAC name is 1-[(1R,2R)-2-methylcyclopropyl]-7-methylidene-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-3-one.

Molecular Properties

Compound Name1-[(1R,2R)-2-methylcyclopropyl]-7-methylidene-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-3-one
PubChem CID88530566
Molecular FormulaC9H13BNO3-
Molecular Weight194.02 g/mol
Exact Mass194.10
IUPAC Name1-[(1R,2R)-2-methylcyclopropyl]-7-methylidene-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-3-one
SMILESC=C1CN2CC(=O)O[B-]2([C@@H]2C[C@H]2C)O1
InChIInChI=1S/C9H13BNO3/c1-6-3-8(6)10-11(4-7(2)13-10)5-9(12)14-10/h6,8H,2-5H2,1H3/q-1/t6-,8-,10?/m1/s1
InChIKeyPBUMMEWAAVCAJG-SXDVZSMVSA-N
XLogP0.74
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.02
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(1R,2R)-2-methylcyclopropyl]-7-methylidene-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-3-one with MolForge

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Launch Full Analysis

Related Compounds

4-methyl-2,6-dimethylidenemorpholine
CID 89269589
1-ethenyl-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
CID 158429979
1-ethenyl-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-[(2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
CID 158429980
3-methyl-5-methylidene-1,4-dioxan-2-one
CID 123598720
1-methyl-3-[(2-methylcyclopropyl)methyl]imidazolidine-2,4-dione
CID 130666724
4-[(4-methylcyclohexyl)methyl]morpholine-2,6-dione
CID 63789772
(5S)-3,5-dimethyl-1,3-oxazolidin-4-one
CID 13182525
(5R,6R)-6-iodo-5-methyl-3-methylideneoxan-2-one
CID 89059197
7,16,25-trimethyl-1,4,10,13,19,22-hexaoxa-7,16,25-triazacycloheptacosane-5,9,14,18,23,27-hexone
CID 100941710
4,6-dimethyl-2-methylidenecyclohexane-1,3-dione
CID 70519866
1,3,3-trimethyl-5-methylidenepyrrolidin-2-one
CID 132820770
4-[(2-methylcyclopropyl)methyl]morpholine-3,5-dione
CID 130626309

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-methylcyclopropyl]-7-methylidene-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-3-one?
The IUPAC name of 1-[(1R,2R)-2-methylcyclopropyl]-7-methylidene-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-3-one (CID 88530566) is 1-[(1R,2R)-2-methylcyclopropyl]-7-methylidene-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-3-one.
What is the SMILES notation for 1-[(1R,2R)-2-methylcyclopropyl]-7-methylidene-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-3-one?
The canonical SMILES for 1-[(1R,2R)-2-methylcyclopropyl]-7-methylidene-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-3-one is C=C1CN2CC(=O)O[B-]2([C@@H]2C[C@H]2C)O1.
What is the InChIKey of 1-[(1R,2R)-2-methylcyclopropyl]-7-methylidene-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-3-one?
The InChIKey is PBUMMEWAAVCAJG-SXDVZSMVSA-N. The full InChI is InChI=1S/C9H13BNO3/c1-6-3-8(6)10-11(4-7(2)13-10)5-9(12)14-10/h6,8H,2-5H2,1H3/q-1/t6-,8-,10?/m1/s1.
What are the key properties of 1-[(1R,2R)-2-methylcyclopropyl]-7-methylidene-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-3-one?
1-[(1R,2R)-2-methylcyclopropyl]-7-methylidene-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-3-one has a molecular weight of 194.02 g/mol, XLogP of 0.74, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-methylcyclopropyl]-7-methylidene-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-3-one is sourced from PubChem (CID 88530566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).