tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoate

C24H25NO4 — CID 72767459

IUPACtert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoate
SMILESC#CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C24H25NO4/c1-5-10-21(22(26)29-24(2,3)4)25-23(27)28-15-20-18-13-8-6-11-16(18)17-12-7-9-14-19(17)20/h1,6-9,11-14,20-21H,10,15H2,2-4H3,(H,25,27)
InChIKeyPLBAWXUHLPBKQB-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.26
Rot. Bonds5

About tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoate

tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoate (PubChem CID 72767459) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoate.

Molecular Properties

Compound Nametert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoate
PubChem CID72767459
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Nametert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoate
SMILESC#CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C24H25NO4/c1-5-10-21(22(26)29-24(2,3)4)25-23(27)28-15-20-18-13-8-6-11-16(18)17-12-7-9-14-19(17)20/h1,6-9,11-14,20-21H,10,15H2,2-4H3,(H,25,27)
InChIKeyPLBAWXUHLPBKQB-UHFFFAOYSA-N
XLogP4.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,7S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooct-4-ynoic acid
CID 51031698
tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 85305821
tert-butyl (2S)-4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 172529273
methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoyl]amino]-2-methylpropanoate
CID 71725500
2-methylbut-3-yn-2-yl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 102466983
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(propan-2-ylamino)butanoate
CID 54771632
tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propylsulfanylpropanoate
CID 123300059
tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 171782409
tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoate
CID 169448611
(2R,7R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid
CID 10698505
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate;carbanide;carbon monoxide;chromium
CID 161408361
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoate?
The IUPAC name of tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoate (CID 72767459) is tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoate.
What is the SMILES notation for tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoate?
The canonical SMILES for tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoate is C#CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoate?
The InChIKey is PLBAWXUHLPBKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c1-5-10-21(22(26)29-24(2,3)4)25-23(27)28-15-20-18-13-8-6-11-16(18)17-12-7-9-14-19(17)20/h1,6-9,11-14,20-21H,10,15H2,2-4H3,(H,25,27).
What are the key properties of tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoate?
tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoate has a molecular weight of 391.47 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoate is sourced from PubChem (CID 72767459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).