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

C30H35NO9 — CID 118606163

IUPACmethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate
SMILESCOC(=O)[C@H](CC1O[C@@H]2OC(C)(C)OC2[C@H]2OC(C)(C)O[C@@H]12)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H35NO9/c1-29(2)37-23-22(36-27-25(24(23)38-29)39-30(3,4)40-27)14-21(26(32)34-5)31-28(33)35-15-20-18-12-8-6-10-16(18)17-11-7-9-13-19(17)20/h6-13,20-25,27H,14-15H2,1-5H3,(H,31,33)/t21-,22?,23-,24-,25?,27+/m0/s1
InChIKeyIIKZRYKXDRJQHY-KGXNTXEKSA-N
MW553.61 g/mol
LogP3.85
Rot. Bonds6

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

methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate (PubChem CID 118606163) has the molecular formula C30H35NO9 and a molecular weight of 553.61 g/mol. Its IUPAC name is methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate
PubChem CID118606163
Molecular FormulaC30H35NO9
Molecular Weight553.61 g/mol
Exact Mass553.23
IUPAC Namemethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate
SMILESCOC(=O)[C@H](CC1O[C@@H]2OC(C)(C)OC2[C@H]2OC(C)(C)O[C@@H]12)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H35NO9/c1-29(2)37-23-22(36-27-25(24(23)38-29)39-30(3,4)40-27)14-21(26(32)34-5)31-28(33)35-15-20-18-12-8-6-10-16(18)17-11-7-9-13-19(17)20/h6-13,20-25,27H,14-15H2,1-5H3,(H,31,33)/t21-,22?,23-,24-,25?,27+/m0/s1
InChIKeyIIKZRYKXDRJQHY-KGXNTXEKSA-N
XLogP3.85
TPSA110.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.61
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

methyl 4-[[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 69328675
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-fluoropropanoate
CID 134850345
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate
CID 10569941
(2S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]pyrrolidine-1-carboxylic acid
CID 174166262
3-(5,5-dimethyloxolan-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 104889540
9H-fluoren-9-ylmethyl N-[(3aS,5R,6aS)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate
CID 59073402
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxybutanoate
CID 66893735
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-iodobutanoate
CID 91667085
CID 101120722
CID 101120722
methyl (2R)-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 167416002
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(furan-2-yl)propanoate
CID 75488005

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate?
The IUPAC name of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate (CID 118606163) is methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate?
The canonical SMILES for methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate is COC(=O)[C@H](CC1O[C@@H]2OC(C)(C)OC2[C@H]2OC(C)(C)O[C@@H]12)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate?
The InChIKey is IIKZRYKXDRJQHY-KGXNTXEKSA-N. The full InChI is InChI=1S/C30H35NO9/c1-29(2)37-23-22(36-27-25(24(23)38-29)39-30(3,4)40-27)14-21(26(32)34-5)31-28(33)35-15-20-18-12-8-6-10-16(18)17-11-7-9-13-19(17)20/h6-13,20-25,27H,14-15H2,1-5H3,(H,31,33)/t21-,22?,23-,24-,25?,27+/m0/s1.
What are the key properties of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate?
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate has a molecular weight of 553.61 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate is sourced from PubChem (CID 118606163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).