tert-butyl 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-ylphenyl]propanoate

C31H35NO4 — CID 162785757

IUPACtert-butyl 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-ylphenyl]propanoate
SMILESCC(C)c1ccc(CCC(=O)OC(C)(C)C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C31H35NO4/c1-20(2)22-15-14-21(16-17-29(33)36-31(3,4)5)28(18-22)32-30(34)35-19-27-25-12-8-6-10-23(25)24-11-7-9-13-26(24)27/h6-15,18,20,27H,16-17,19H2,1-5H3,(H,32,34)
InChIKeyKIAPCDISTBXAEG-UHFFFAOYSA-N
MW485.62 g/mol
LogP7.45
Rot. Bonds7

About tert-butyl 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-ylphenyl]propanoate

tert-butyl 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-ylphenyl]propanoate (PubChem CID 162785757) has the molecular formula C31H35NO4 and a molecular weight of 485.62 g/mol. Its IUPAC name is tert-butyl 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-ylphenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-ylphenyl]propanoate
PubChem CID162785757
Molecular FormulaC31H35NO4
Molecular Weight485.62 g/mol
Exact Mass485.26
IUPAC Nametert-butyl 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-ylphenyl]propanoate
SMILESCC(C)c1ccc(CCC(=O)OC(C)(C)C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C31H35NO4/c1-20(2)22-15-14-21(16-17-29(33)36-31(3,4)5)28(18-22)32-30(34)35-19-27-25-12-8-6-10-23(25)24-11-7-9-13-26(24)27/h6-15,18,20,27H,16-17,19H2,1-5H3,(H,32,34)
InChIKeyKIAPCDISTBXAEG-UHFFFAOYSA-N
XLogP7.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.62
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-yloxyphenyl]butanoate
CID 162785745
tert-butyl 4-[2-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-4-methylphenyl]butanoate
CID 162785731
tert-butyl 4-[5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridinyl]butanoate
CID 162785753
tert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluoro-3-pyridinyl]butanoate
CID 162785697
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;hydrate
CID 71317335
4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluorophenyl]butanoic acid
CID 154780161
tert-butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 85251388
tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxo-5-(propan-2-ylamino)pentanoate
CID 138631470
5-O-tert-butyl 1-O-ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 126640932
(3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 59669590
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 25132218

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-ylphenyl]propanoate?
The IUPAC name of tert-butyl 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-ylphenyl]propanoate (CID 162785757) is tert-butyl 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-ylphenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-ylphenyl]propanoate?
The canonical SMILES for tert-butyl 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-ylphenyl]propanoate is CC(C)c1ccc(CCC(=O)OC(C)(C)C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of tert-butyl 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-ylphenyl]propanoate?
The InChIKey is KIAPCDISTBXAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO4/c1-20(2)22-15-14-21(16-17-29(33)36-31(3,4)5)28(18-22)32-30(34)35-19-27-25-12-8-6-10-23(25)24-11-7-9-13-26(24)27/h6-15,18,20,27H,16-17,19H2,1-5H3,(H,32,34).
What are the key properties of tert-butyl 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-ylphenyl]propanoate?
tert-butyl 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-ylphenyl]propanoate has a molecular weight of 485.62 g/mol, XLogP of 7.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-ylphenyl]propanoate is sourced from PubChem (CID 162785757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).