tert-butyl (2S)-2-[(2R)-2-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate

C23H37BN2O5 — CID 10526706

IUPACtert-butyl (2S)-2-[(2R)-2-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1C(=O)N1CCC[C@H]1B1O[C@@H]2[C@@H]3C[C@H](C[C@]2(C)O1)C3(C)C
InChIInChI=1S/C23H37BN2O5/c1-21(2,3)29-20(28)25-11-9-16(25)19(27)26-10-7-8-17(26)24-30-18-15-12-14(22(15,4)5)13-23(18,6)31-24/h14-18H,7-13H2,1-6H3/t14-,15+,16+,17+,18-,23+/m1/s1
InChIKeyHQHIMUOAELXGDM-NOKMQGRWSA-N
MW432.37 g/mol
LogP3.25
Rot. Bonds2

About tert-butyl (2S)-2-[(2R)-2-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate

tert-butyl (2S)-2-[(2R)-2-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate (PubChem CID 10526706) has the molecular formula C23H37BN2O5 and a molecular weight of 432.37 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2R)-2-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2R)-2-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate
PubChem CID10526706
Molecular FormulaC23H37BN2O5
Molecular Weight432.37 g/mol
Exact Mass432.28
IUPAC Nametert-butyl (2S)-2-[(2R)-2-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1C(=O)N1CCC[C@H]1B1O[C@@H]2[C@@H]3C[C@H](C[C@]2(C)O1)C3(C)C
InChIInChI=1S/C23H37BN2O5/c1-21(2,3)29-20(28)25-11-9-16(25)19(27)26-10-7-8-17(26)24-30-18-15-12-14(22(15,4)5)13-23(18,6)31-24/h14-18H,7-13H2,1-6H3/t14-,15+,16+,17+,18-,23+/m1/s1
InChIKeyHQHIMUOAELXGDM-NOKMQGRWSA-N
XLogP3.25
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.37
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[(2R)-2-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate with MolForge

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Related Compounds

(2S)-2-amino-3,3-dimethyl-1-[(2R)-2-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-1-one
CID 10570614
tert-butyl (2S)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carboxylate
CID 11002575
tert-butyl (2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate
CID 124704464
(2S)-1-[(2R)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 124604992
tert-butyl (2R)-2-(6-oxa-1-azaspiro[3.3]heptane-1-carbonyl)azetidine-1-carboxylate
CID 126816753
tert-butyl 2-(3,3-dimethylmorpholine-4-carbonyl)pyrrolidine-1-carboxylate
CID 110624369
tert-butyl 2-(2-formyl-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl)pyrrolidine-1-carboxylate
CID 101044013
prop-1-en-2-yl N-[1-cyclohexyl-2-oxo-2-[[1-oxo-1-[[1-oxo-1-[2-[(6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-2-yl]amino]propan-2-yl]amino]ethyl]carbamate
CID 89054483
tert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate
CID 10469863
tert-butyl 2-(2-formylpyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 18699591
tert-butyl (2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2R)-2-(6,9,9-trimethyl-3,5-dioxa-4-phosphatricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 70832845
tert-butyl (2S)-2-[(3S)-3-methyl-3-propan-2-ylpyrrolidine-1-carbonyl]azetidine-1-carboxylate
CID 118444524

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2R)-2-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2R)-2-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate (CID 10526706) is tert-butyl (2S)-2-[(2R)-2-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2R)-2-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2R)-2-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]1C(=O)N1CCC[C@H]1B1O[C@@H]2[C@@H]3C[C@H](C[C@]2(C)O1)C3(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(2R)-2-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate?
The InChIKey is HQHIMUOAELXGDM-NOKMQGRWSA-N. The full InChI is InChI=1S/C23H37BN2O5/c1-21(2,3)29-20(28)25-11-9-16(25)19(27)26-10-7-8-17(26)24-30-18-15-12-14(22(15,4)5)13-23(18,6)31-24/h14-18H,7-13H2,1-6H3/t14-,15+,16+,17+,18-,23+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(2R)-2-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate?
tert-butyl (2S)-2-[(2R)-2-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate has a molecular weight of 432.37 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2R)-2-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate is sourced from PubChem (CID 10526706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).