methyl (2R)-2-[[(2R)-2-bromo-2-[(1S,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetyl]amino]propanoate

C17H26BrNO8 — CID 102258932

IUPACmethyl (2R)-2-[[(2R)-2-bromo-2-[(1S,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)[C@H](Br)[C@H]1O[C@@H]2OC(C)(C)O[C@H]2[C@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C17H26BrNO8/c1-7(14(21)22-6)19-13(20)8(18)9-10-11(25-16(2,3)24-10)12-15(23-9)27-17(4,5)26-12/h7-12,15H,1-6H3,(H,19,20)/t7-,8-,9-,10-,11+,12+,15-/m1/s1
InChIKeyNXPDQOHGRJVGGU-YDKIFMJFSA-N
MW452.30 g/mol
LogP0.82
Rot. Bonds4

About methyl (2R)-2-[[(2R)-2-bromo-2-[(1S,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetyl]amino]propanoate

methyl (2R)-2-[[(2R)-2-bromo-2-[(1S,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetyl]amino]propanoate (PubChem CID 102258932) has the molecular formula C17H26BrNO8 and a molecular weight of 452.30 g/mol. Its IUPAC name is methyl (2R)-2-[[(2R)-2-bromo-2-[(1S,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2R)-2-bromo-2-[(1S,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetyl]amino]propanoate
PubChem CID102258932
Molecular FormulaC17H26BrNO8
Molecular Weight452.30 g/mol
Exact Mass451.08
IUPAC Namemethyl (2R)-2-[[(2R)-2-bromo-2-[(1S,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)[C@H](Br)[C@H]1O[C@@H]2OC(C)(C)O[C@H]2[C@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C17H26BrNO8/c1-7(14(21)22-6)19-13(20)8(18)9-10-11(25-16(2,3)24-10)12-15(23-9)27-17(4,5)26-12/h7-12,15H,1-6H3,(H,19,20)/t7-,8-,9-,10-,11+,12+,15-/m1/s1
InChIKeyNXPDQOHGRJVGGU-YDKIFMJFSA-N
XLogP0.82
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.30
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[[(2R)-2-bromo-2-[(1S,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetyl]amino]propanoate with MolForge

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Related Compounds

2-bromo-2-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetic acid
CID 11257124
propan-2-yl (2S)-2-amino-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetate
CID 101234664
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)acetic acid
CID 132577383
(3S)-3-hydroxy-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoic acid
CID 101040730
(2S)-2-[[(1S,2R,6S,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]propanoate
CID 7370985
methyl (3R)-3-[(3aR,5R,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2S)-2-aminopropanoyl]amino]propanoate
CID 71489561
propan-2-yl (2R)-2-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-bromoacetate
CID 101234644
(2R)-2-[(3aS,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-bromoacetyl cyanide
CID 102258928
benzyl N-[(1S)-2-hydroxy-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]carbamate
CID 11101929
(1R,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11885604
(1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11885600
CID 101115473
CID 101115473

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2R)-2-bromo-2-[(1S,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[[(2R)-2-bromo-2-[(1S,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetyl]amino]propanoate (CID 102258932) is methyl (2R)-2-[[(2R)-2-bromo-2-[(1S,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[(2R)-2-bromo-2-[(1S,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[[(2R)-2-bromo-2-[(1S,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetyl]amino]propanoate is COC(=O)[C@@H](C)NC(=O)[C@H](Br)[C@H]1O[C@@H]2OC(C)(C)O[C@H]2[C@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of methyl (2R)-2-[[(2R)-2-bromo-2-[(1S,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetyl]amino]propanoate?
The InChIKey is NXPDQOHGRJVGGU-YDKIFMJFSA-N. The full InChI is InChI=1S/C17H26BrNO8/c1-7(14(21)22-6)19-13(20)8(18)9-10-11(25-16(2,3)24-10)12-15(23-9)27-17(4,5)26-12/h7-12,15H,1-6H3,(H,19,20)/t7-,8-,9-,10-,11+,12+,15-/m1/s1.
What are the key properties of methyl (2R)-2-[[(2R)-2-bromo-2-[(1S,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetyl]amino]propanoate?
methyl (2R)-2-[[(2R)-2-bromo-2-[(1S,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetyl]amino]propanoate has a molecular weight of 452.30 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2R)-2-bromo-2-[(1S,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetyl]amino]propanoate is sourced from PubChem (CID 102258932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).