tert-butyl 4-[2-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-4-methylphenyl]butanoate

C31H35NO4 — CID 162785731

IUPACtert-butyl 4-[2-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-4-methylphenyl]butanoate
SMILESCc1ccc(CCCC(=O)OC(C)(C)C)c(NCC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C31H35NO4/c1-21-16-17-22(10-9-15-29(33)36-31(2,3)4)28(18-21)32-19-30(34)35-20-27-25-13-7-5-11-23(25)24-12-6-8-14-26(24)27/h5-8,11-14,16-18,27,32H,9-10,15,19-20H2,1-4H3
InChIKeyOBXLYERIVHABJB-UHFFFAOYSA-N
MW485.62 g/mol
LogP6.43
Rot. Bonds9

About tert-butyl 4-[2-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-4-methylphenyl]butanoate

tert-butyl 4-[2-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-4-methylphenyl]butanoate (PubChem CID 162785731) has the molecular formula C31H35NO4 and a molecular weight of 485.62 g/mol. Its IUPAC name is tert-butyl 4-[2-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-4-methylphenyl]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-4-methylphenyl]butanoate
PubChem CID162785731
Molecular FormulaC31H35NO4
Molecular Weight485.62 g/mol
Exact Mass485.26
IUPAC Nametert-butyl 4-[2-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-4-methylphenyl]butanoate
SMILESCc1ccc(CCCC(=O)OC(C)(C)C)c(NCC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C31H35NO4/c1-21-16-17-22(10-9-15-29(33)36-31(2,3)4)28(18-21)32-19-30(34)35-20-27-25-13-7-5-11-23(25)24-12-6-8-14-26(24)27/h5-8,11-14,16-18,27,32H,9-10,15,19-20H2,1-4H3
InChIKeyOBXLYERIVHABJB-UHFFFAOYSA-N
XLogP6.43
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.62
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-4-methylphenyl]butanoate with MolForge

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Related Compounds

tert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-yloxyphenyl]butanoate
CID 162785745
tert-butyl 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-ylphenyl]propanoate
CID 162785757
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-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptanoic acid
CID 71435354
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 25132218
(2S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 56980534
2-[9H-fluoren-9-ylmethoxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]acetic acid
CID 10836802
5-O-tert-butyl 1-O-ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 126640932
(2R)-4-(9H-fluoren-9-ylmethoxy)-2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl]-4-oxobutanoic acid
CID 161016208
9H-fluoren-9-ylmethyl 2-(methoxyamino)acetate
CID 146329215
9H-fluoren-9-ylmethyl 4,4-dimethyl-3-oxopentanoate
CID 59055681

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-4-methylphenyl]butanoate?
The IUPAC name of tert-butyl 4-[2-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-4-methylphenyl]butanoate (CID 162785731) is tert-butyl 4-[2-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-4-methylphenyl]butanoate.
What is the SMILES notation for tert-butyl 4-[2-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-4-methylphenyl]butanoate?
The canonical SMILES for tert-butyl 4-[2-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-4-methylphenyl]butanoate is Cc1ccc(CCCC(=O)OC(C)(C)C)c(NCC(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of tert-butyl 4-[2-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-4-methylphenyl]butanoate?
The InChIKey is OBXLYERIVHABJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO4/c1-21-16-17-22(10-9-15-29(33)36-31(2,3)4)28(18-21)32-19-30(34)35-20-27-25-13-7-5-11-23(25)24-12-6-8-14-26(24)27/h5-8,11-14,16-18,27,32H,9-10,15,19-20H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-4-methylphenyl]butanoate?
tert-butyl 4-[2-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-4-methylphenyl]butanoate has a molecular weight of 485.62 g/mol, XLogP of 6.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-4-methylphenyl]butanoate is sourced from PubChem (CID 162785731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).