2-bromo-N-tert-butyl-2-methyl-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylcarbamoyl]propanamide

C21H35BrN2O7 — CID 56837320

IUPAC2-bromo-N-tert-butyl-2-methyl-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylcarbamoyl]propanamide
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](CNC(=O)N(C(=O)C(C)(C)Br)C(C)(C)C)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C21H35BrN2O7/c1-18(2,3)24(16(25)19(4,5)22)17(26)23-10-11-12-13(29-20(6,7)28-12)14-15(27-11)31-21(8,9)30-14/h11-15H,10H2,1-9H3,(H,23,26)/t11-,12+,13+,14-,15-/m1/s1
InChIKeyWOHCCYJQKSROKZ-GZBLMMOJSA-N
MW507.42 g/mol
LogP2.89
Rot. Bonds3

About 2-bromo-N-tert-butyl-2-methyl-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylcarbamoyl]propanamide

2-bromo-N-tert-butyl-2-methyl-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylcarbamoyl]propanamide (PubChem CID 56837320) has the molecular formula C21H35BrN2O7 and a molecular weight of 507.42 g/mol. Its IUPAC name is 2-bromo-N-tert-butyl-2-methyl-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylcarbamoyl]propanamide.

Molecular Properties

Compound Name2-bromo-N-tert-butyl-2-methyl-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylcarbamoyl]propanamide
PubChem CID56837320
Molecular FormulaC21H35BrN2O7
Molecular Weight507.42 g/mol
Exact Mass506.16
IUPAC Name2-bromo-N-tert-butyl-2-methyl-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylcarbamoyl]propanamide
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](CNC(=O)N(C(=O)C(C)(C)Br)C(C)(C)C)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C21H35BrN2O7/c1-18(2,3)24(16(25)19(4,5)22)17(26)23-10-11-12-13(29-20(6,7)28-12)14-15(27-11)31-21(8,9)30-14/h11-15H,10H2,1-9H3,(H,23,26)/t11-,12+,13+,14-,15-/m1/s1
InChIKeyWOHCCYJQKSROKZ-GZBLMMOJSA-N
XLogP2.89
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.42
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-bromo-N-tert-butyl-2-methyl-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylcarbamoyl]propanamide with MolForge

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Related Compounds

4-fluoro-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]benzamide
CID 44514827
4-oxo-4-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylamino]butanoic acid
CID 45037071
4-methyl-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]piperazine-1-carboxamide
CID 11025458
N-hydroxy-5-[[(1R,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylcarbamoyl]furan-2-amine oxide
CID 163148538
[(2S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 58013640
[(1R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 70451170
[(1R,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 97399157
[(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 7057262
[(1S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 54200046
[(1R,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 7057909
[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 70795288
[(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 70793572

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-tert-butyl-2-methyl-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylcarbamoyl]propanamide?
The IUPAC name of 2-bromo-N-tert-butyl-2-methyl-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylcarbamoyl]propanamide (CID 56837320) is 2-bromo-N-tert-butyl-2-methyl-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylcarbamoyl]propanamide.
What is the SMILES notation for 2-bromo-N-tert-butyl-2-methyl-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylcarbamoyl]propanamide?
The canonical SMILES for 2-bromo-N-tert-butyl-2-methyl-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylcarbamoyl]propanamide is CC1(C)O[C@H]2[C@@H](O1)[C@@H](CNC(=O)N(C(=O)C(C)(C)Br)C(C)(C)C)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of 2-bromo-N-tert-butyl-2-methyl-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylcarbamoyl]propanamide?
The InChIKey is WOHCCYJQKSROKZ-GZBLMMOJSA-N. The full InChI is InChI=1S/C21H35BrN2O7/c1-18(2,3)24(16(25)19(4,5)22)17(26)23-10-11-12-13(29-20(6,7)28-12)14-15(27-11)31-21(8,9)30-14/h11-15H,10H2,1-9H3,(H,23,26)/t11-,12+,13+,14-,15-/m1/s1.
What are the key properties of 2-bromo-N-tert-butyl-2-methyl-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylcarbamoyl]propanamide?
2-bromo-N-tert-butyl-2-methyl-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylcarbamoyl]propanamide has a molecular weight of 507.42 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-tert-butyl-2-methyl-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylcarbamoyl]propanamide is sourced from PubChem (CID 56837320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).