(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid;piperidin-4-ol

C29H37N3O7 — CID 160719751

IUPAC(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid;piperidin-4-ol
SMILESO=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC(O)CC1.OC1CCNCC1
InChIInChI=1S/C24H26N2O6.C5H11NO/c27-15-9-11-26(12-10-15)23(30)21(13-22(28)29)25-24(31)32-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20;7-5-1-3-6-4-2-5/h1-8,15,20-21,27H,9-14H2,(H,25,31)(H,28,29);5-7H,1-4H2/t21-;/m0./s1
InChIKeyRSYGDRNISJLRBS-BOXHHOBZSA-N
MW539.63 g/mol
LogP2.08
Rot. Bonds6

About (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid;piperidin-4-ol

(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid;piperidin-4-ol (PubChem CID 160719751) has the molecular formula C29H37N3O7 and a molecular weight of 539.63 g/mol. Its IUPAC name is (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid;piperidin-4-ol.

Molecular Properties

Compound Name(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid;piperidin-4-ol
PubChem CID160719751
Molecular FormulaC29H37N3O7
Molecular Weight539.63 g/mol
Exact Mass539.26
IUPAC Name(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid;piperidin-4-ol
SMILESO=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC(O)CC1.OC1CCNCC1
InChIInChI=1S/C24H26N2O6.C5H11NO/c27-15-9-11-26(12-10-15)23(30)21(13-22(28)29)25-24(31)32-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20;7-5-1-3-6-4-2-5/h1-8,15,20-21,27H,9-14H2,(H,25,31)(H,28,29);5-7H,1-4H2/t21-;/m0./s1
InChIKeyRSYGDRNISJLRBS-BOXHHOBZSA-N
XLogP2.08
TPSA148.43 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.63
LogP ≤ 52.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid;piperidin-4-ol with MolForge

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Launch Full Analysis

Related Compounds

3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoic acid
CID 156691470
4-(4-benzylpiperazin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 73119497
tert-butyl (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate;4-tert-butylpiperidine;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 161414616
3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid
CID 155248442
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 178191626
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoic acid
CID 122240309
(3S)-4-(1,3-dioxoisoindol-2-yl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 175863465
[(2-chlorophenyl)-diphenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoate
CID 170341958
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
(1R,6S)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 165494730
[(2-chlorophenyl)-diphenylmethyl] 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate
CID 170161933

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid;piperidin-4-ol?
The IUPAC name of (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid;piperidin-4-ol (CID 160719751) is (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid;piperidin-4-ol.
What is the SMILES notation for (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid;piperidin-4-ol?
The canonical SMILES for (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid;piperidin-4-ol is O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC(O)CC1.OC1CCNCC1.
What is the InChIKey of (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid;piperidin-4-ol?
The InChIKey is RSYGDRNISJLRBS-BOXHHOBZSA-N. The full InChI is InChI=1S/C24H26N2O6.C5H11NO/c27-15-9-11-26(12-10-15)23(30)21(13-22(28)29)25-24(31)32-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20;7-5-1-3-6-4-2-5/h1-8,15,20-21,27H,9-14H2,(H,25,31)(H,28,29);5-7H,1-4H2/t21-;/m0./s1.
What are the key properties of (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid;piperidin-4-ol?
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid;piperidin-4-ol has a molecular weight of 539.63 g/mol, XLogP of 2.08, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid;piperidin-4-ol is sourced from PubChem (CID 160719751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).