(3R,5R)-3-[(4S)-2,2-dimethyl-5-oxo-4-propan-2-ylimidazolidin-1-yl]-10-methyl-11-oxa-1-aza-10-boraspiro[4.7]dodecan-12-one

C18H32BN3O3 — CID 159704293

IUPAC(3R,5R)-3-[(4S)-2,2-dimethyl-5-oxo-4-propan-2-ylimidazolidin-1-yl]-10-methyl-11-oxa-1-aza-10-boraspiro[4.7]dodecan-12-one
SMILESCB1CCCC[C@@]2(C[C@@H](N3C(=O)[C@H](C(C)C)NC3(C)C)CN2)C(=O)O1
InChIInChI=1S/C18H32BN3O3/c1-12(2)14-15(23)22(17(3,4)21-14)13-10-18(20-11-13)8-6-7-9-19(5)25-16(18)24/h12-14,20-21H,6-11H2,1-5H3/t13-,14+,18-/m1/s1
InChIKeyVZJKOUJXRKHONE-QWQRMKEZSA-N
MW349.28 g/mol
LogP1.63
Rot. Bonds2

About (3R,5R)-3-[(4S)-2,2-dimethyl-5-oxo-4-propan-2-ylimidazolidin-1-yl]-10-methyl-11-oxa-1-aza-10-boraspiro[4.7]dodecan-12-one

(3R,5R)-3-[(4S)-2,2-dimethyl-5-oxo-4-propan-2-ylimidazolidin-1-yl]-10-methyl-11-oxa-1-aza-10-boraspiro[4.7]dodecan-12-one (PubChem CID 159704293) has the molecular formula C18H32BN3O3 and a molecular weight of 349.28 g/mol. Its IUPAC name is (3R,5R)-3-[(4S)-2,2-dimethyl-5-oxo-4-propan-2-ylimidazolidin-1-yl]-10-methyl-11-oxa-1-aza-10-boraspiro[4.7]dodecan-12-one.

Molecular Properties

Compound Name(3R,5R)-3-[(4S)-2,2-dimethyl-5-oxo-4-propan-2-ylimidazolidin-1-yl]-10-methyl-11-oxa-1-aza-10-boraspiro[4.7]dodecan-12-one
PubChem CID159704293
Molecular FormulaC18H32BN3O3
Molecular Weight349.28 g/mol
Exact Mass349.25
IUPAC Name(3R,5R)-3-[(4S)-2,2-dimethyl-5-oxo-4-propan-2-ylimidazolidin-1-yl]-10-methyl-11-oxa-1-aza-10-boraspiro[4.7]dodecan-12-one
SMILESCB1CCCC[C@@]2(C[C@@H](N3C(=O)[C@H](C(C)C)NC3(C)C)CN2)C(=O)O1
InChIInChI=1S/C18H32BN3O3/c1-12(2)14-15(23)22(17(3,4)21-14)13-10-18(20-11-13)8-6-7-9-19(5)25-16(18)24/h12-14,20-21H,6-11H2,1-5H3/t13-,14+,18-/m1/s1
InChIKeyVZJKOUJXRKHONE-QWQRMKEZSA-N
XLogP1.63
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-[(4S)-2,2-dimethyl-5-oxo-4-propan-2-ylimidazolidin-1-yl]-10-methyl-11-oxa-1-aza-10-boraspiro[4.7]dodecan-12-one?
The IUPAC name of (3R,5R)-3-[(4S)-2,2-dimethyl-5-oxo-4-propan-2-ylimidazolidin-1-yl]-10-methyl-11-oxa-1-aza-10-boraspiro[4.7]dodecan-12-one (CID 159704293) is (3R,5R)-3-[(4S)-2,2-dimethyl-5-oxo-4-propan-2-ylimidazolidin-1-yl]-10-methyl-11-oxa-1-aza-10-boraspiro[4.7]dodecan-12-one.
What is the SMILES notation for (3R,5R)-3-[(4S)-2,2-dimethyl-5-oxo-4-propan-2-ylimidazolidin-1-yl]-10-methyl-11-oxa-1-aza-10-boraspiro[4.7]dodecan-12-one?
The canonical SMILES for (3R,5R)-3-[(4S)-2,2-dimethyl-5-oxo-4-propan-2-ylimidazolidin-1-yl]-10-methyl-11-oxa-1-aza-10-boraspiro[4.7]dodecan-12-one is CB1CCCC[C@@]2(C[C@@H](N3C(=O)[C@H](C(C)C)NC3(C)C)CN2)C(=O)O1.
What is the InChIKey of (3R,5R)-3-[(4S)-2,2-dimethyl-5-oxo-4-propan-2-ylimidazolidin-1-yl]-10-methyl-11-oxa-1-aza-10-boraspiro[4.7]dodecan-12-one?
The InChIKey is VZJKOUJXRKHONE-QWQRMKEZSA-N. The full InChI is InChI=1S/C18H32BN3O3/c1-12(2)14-15(23)22(17(3,4)21-14)13-10-18(20-11-13)8-6-7-9-19(5)25-16(18)24/h12-14,20-21H,6-11H2,1-5H3/t13-,14+,18-/m1/s1.
What are the key properties of (3R,5R)-3-[(4S)-2,2-dimethyl-5-oxo-4-propan-2-ylimidazolidin-1-yl]-10-methyl-11-oxa-1-aza-10-boraspiro[4.7]dodecan-12-one?
(3R,5R)-3-[(4S)-2,2-dimethyl-5-oxo-4-propan-2-ylimidazolidin-1-yl]-10-methyl-11-oxa-1-aza-10-boraspiro[4.7]dodecan-12-one has a molecular weight of 349.28 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-[(4S)-2,2-dimethyl-5-oxo-4-propan-2-ylimidazolidin-1-yl]-10-methyl-11-oxa-1-aza-10-boraspiro[4.7]dodecan-12-one is sourced from PubChem (CID 159704293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).