tert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-3-pyridinyl]butanoate

C29H32N2O4 — CID 162785717

IUPACtert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-3-pyridinyl]butanoate
SMILESCc1ccc(CCCC(=O)OC(C)(C)C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)n1
InChIInChI=1S/C29H32N2O4/c1-19-16-17-20(10-9-15-26(32)35-29(2,3)4)27(30-19)31-28(33)34-18-25-23-13-7-5-11-21(23)22-12-6-8-14-24(22)25/h5-8,11-14,16-17,25H,9-10,15,18H2,1-4H3,(H,30,31,33)
InChIKeyPGBITNJHVRGUBL-UHFFFAOYSA-N
MW472.59 g/mol
LogP6.42
Rot. Bonds7

About tert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-3-pyridinyl]butanoate

tert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-3-pyridinyl]butanoate (PubChem CID 162785717) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is tert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-3-pyridinyl]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-3-pyridinyl]butanoate
PubChem CID162785717
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Nametert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-3-pyridinyl]butanoate
SMILESCc1ccc(CCCC(=O)OC(C)(C)C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)n1
InChIInChI=1S/C29H32N2O4/c1-19-16-17-20(10-9-15-26(32)35-29(2,3)4)27(30-19)31-28(33)34-18-25-23-13-7-5-11-21(23)22-12-6-8-14-24(22)25/h5-8,11-14,16-17,25H,9-10,15,18H2,1-4H3,(H,30,31,33)
InChIKeyPGBITNJHVRGUBL-UHFFFAOYSA-N
XLogP6.42
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-3-pyridinyl]butanoate with MolForge

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Related Compounds

trans-tert-butyl (1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylate
CID 156634034
tert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluoro-3-pyridinyl]butanoate
CID 162785697
tert-butyl 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluoro-3-pyridinyl]propanoate
CID 162785701
Tert-butyl 4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylate
CID 175101236
methyl (2S)-3-(6-amino-2-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 11316039
(9H-fluoren-9-yl)methyl N-(5-ethenyl-6-fluoropyridin-2-yl)carbamate
CID 165991083
(9H-fluoren-9-yl)methyl N-(5-ethynyl-6-fluoropyridin-2-yl)carbamate
CID 165993178
9H-fluoren-9-ylmethyl N-[3-[6-amino-2-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate
CID 169470149
9H-fluoren-9-ylmethyl N-[4-[6-amino-2-(trifluoromethyl)-3-pyridinyl]but-3-enyl]carbamate
CID 170492845
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,6-dimethylpyridine-3-carboxylic acid
CID 22569036
3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-pyridinyl]propanoic acid
CID 67429201
3-[2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)pyridin-3-yl]propanoic acid
CID 67430524

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-3-pyridinyl]butanoate?
The IUPAC name of tert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-3-pyridinyl]butanoate (CID 162785717) is tert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-3-pyridinyl]butanoate.
What is the SMILES notation for tert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-3-pyridinyl]butanoate?
The canonical SMILES for tert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-3-pyridinyl]butanoate is Cc1ccc(CCCC(=O)OC(C)(C)C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)n1.
What is the InChIKey of tert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-3-pyridinyl]butanoate?
The InChIKey is PGBITNJHVRGUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-19-16-17-20(10-9-15-26(32)35-29(2,3)4)27(30-19)31-28(33)34-18-25-23-13-7-5-11-21(23)22-12-6-8-14-24(22)25/h5-8,11-14,16-17,25H,9-10,15,18H2,1-4H3,(H,30,31,33).
What are the key properties of tert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-3-pyridinyl]butanoate?
tert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-3-pyridinyl]butanoate has a molecular weight of 472.59 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-3-pyridinyl]butanoate is sourced from PubChem (CID 162785717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).