tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-pyridin-3-ylbutanoate

C28H30N2O4 — CID 155695557

IUPACtert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-pyridin-3-ylbutanoate
SMILESCC(C)(C)OC(=O)C(CCc1cccnc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H30N2O4/c1-28(2,3)34-26(31)25(15-14-19-9-8-16-29-17-19)30-27(32)33-18-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h4-13,16-17,24-25H,14-15,18H2,1-3H3,(H,30,32)
InChIKeyZZVCBKJTBRGJTE-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.26
Rot. Bonds7

About tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-pyridin-3-ylbutanoate

tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-pyridin-3-ylbutanoate (PubChem CID 155695557) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-pyridin-3-ylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-pyridin-3-ylbutanoate
PubChem CID155695557
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Nametert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-pyridin-3-ylbutanoate
SMILESCC(C)(C)OC(=O)C(CCc1cccnc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H30N2O4/c1-28(2,3)34-26(31)25(15-14-19-9-8-16-29-17-19)30-27(32)33-18-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h4-13,16-17,24-25H,14-15,18H2,1-3H3,(H,30,32)
InChIKeyZZVCBKJTBRGJTE-UHFFFAOYSA-N
XLogP5.26
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 172529273
tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 85305821
tert-butyl (2S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 171576000
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoate
CID 11038063
tert-butyl 4-(1,3-dimethylindol-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 176832318
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]butanoic acid
CID 172529381
(2R,7R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid
CID 10698505
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(5-methyl-3-pyridinyl)butanoic acid
CID 172894277
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 175876902
tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoate
CID 72767459
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate;carbanide;carbon monoxide;chromium
CID 161408361
tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 171782409

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-pyridin-3-ylbutanoate?
The IUPAC name of tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-pyridin-3-ylbutanoate (CID 155695557) is tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-pyridin-3-ylbutanoate.
What is the SMILES notation for tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-pyridin-3-ylbutanoate?
The canonical SMILES for tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-pyridin-3-ylbutanoate is CC(C)(C)OC(=O)C(CCc1cccnc1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-pyridin-3-ylbutanoate?
The InChIKey is ZZVCBKJTBRGJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-28(2,3)34-26(31)25(15-14-19-9-8-16-29-17-19)30-27(32)33-18-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h4-13,16-17,24-25H,14-15,18H2,1-3H3,(H,30,32).
What are the key properties of tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-pyridin-3-ylbutanoate?
tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-pyridin-3-ylbutanoate has a molecular weight of 458.56 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-pyridin-3-ylbutanoate is sourced from PubChem (CID 155695557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).