methyl (2R)-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

C28H27NO6 — CID 167416002

IUPACmethyl (2R)-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@@H](Cc1ccc2c(c1)OC(C)(C)O2)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H27NO6/c1-28(2)34-24-13-12-17(15-25(24)35-28)14-23(26(30)32-3)29-27(31)33-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-13,15,22-23H,14,16H2,1-3H3,(H,29,31)/t23-/m1/s1
InChIKeyVWVVYZBZJGCRTN-HSZRJFAPSA-N
MW473.53 g/mol
LogP4.82
Rot. Bonds6

About methyl (2R)-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

methyl (2R)-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (PubChem CID 167416002) has the molecular formula C28H27NO6 and a molecular weight of 473.53 g/mol. Its IUPAC name is methyl (2R)-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
PubChem CID167416002
Molecular FormulaC28H27NO6
Molecular Weight473.53 g/mol
Exact Mass473.18
IUPAC Namemethyl (2R)-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@@H](Cc1ccc2c(c1)OC(C)(C)O2)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H27NO6/c1-28(2)34-24-13-12-17(15-25(24)35-28)14-23(26(30)32-3)29-27(31)33-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-13,15,22-23H,14,16H2,1-3H3,(H,29,31)/t23-/m1/s1
InChIKeyVWVVYZBZJGCRTN-HSZRJFAPSA-N
XLogP4.82
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate with MolForge

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Related Compounds

3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 91976836
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
diethyl 5-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]-1,3-dihydroindene-2,2-dicarboxylate
CID 102168125
3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 168536964
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-3-pyridinyl)propanoate
CID 118347527
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-fluoropropanoate
CID 134850345
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(furan-2-yl)propanoate
CID 75488005
methyl (2S)-3-(2-ethenyl-4-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 118347432
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87445918
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 172894185
methyl 4-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoate
CID 59367354
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-fluoro-3-methoxyphenyl)propanoic acid
CID 172894149

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2R)-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (CID 167416002) is methyl (2R)-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2R)-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2R)-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is COC(=O)[C@@H](Cc1ccc2c(c1)OC(C)(C)O2)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of methyl (2R)-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The InChIKey is VWVVYZBZJGCRTN-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H27NO6/c1-28(2)34-24-13-12-17(15-25(24)35-28)14-23(26(30)32-3)29-27(31)33-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-13,15,22-23H,14,16H2,1-3H3,(H,29,31)/t23-/m1/s1.
What are the key properties of methyl (2R)-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
methyl (2R)-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate has a molecular weight of 473.53 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 167416002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).