(3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoyl]-4-methylpyrrolidine-3-carboxylic acid

C26H26N2O5 — CID 178192807

IUPAC(3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC#CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1C[C@H](C(=O)O)[C@@H](C)C1
InChIInChI=1S/C26H26N2O5/c1-3-8-23(24(29)28-13-16(2)21(14-28)25(30)31)27-26(32)33-15-22-19-11-6-4-9-17(19)18-10-5-7-12-20(18)22/h1,4-7,9-12,16,21-23H,8,13-15H2,2H3,(H,27,32)(H,30,31)/t16-,21-,23?/m0/s1
InChIKeyIQKSJMCLNUNWSE-MDJZCCLVSA-N
MW446.50 g/mol
LogP3.10
Rot. Bonds6

About (3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoyl]-4-methylpyrrolidine-3-carboxylic acid

(3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 178192807) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is (3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID178192807
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name(3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC#CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1C[C@H](C(=O)O)[C@@H](C)C1
InChIInChI=1S/C26H26N2O5/c1-3-8-23(24(29)28-13-16(2)21(14-28)25(30)31)27-26(32)33-15-22-19-11-6-4-9-17(19)18-10-5-7-12-20(18)22/h1,4-7,9-12,16,21-23H,8,13-15H2,2H3,(H,27,32)(H,30,31)/t16-,21-,23?/m0/s1
InChIKeyIQKSJMCLNUNWSE-MDJZCCLVSA-N
XLogP3.10
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoate
CID 72767459
(3R,4R)-1-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 178191631
(3R,4R)-1-[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 178193047
(3R,4R)-1-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 178198448
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoic acid
CID 156691470
(1S,6R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-4-ynoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 178203050
1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 178199207
1-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 165478066
methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoyl]amino]-2-methylpropanoate
CID 71725500
(1R,6S)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 165494730
9H-fluoren-9-ylmethyl N-[(2R)-1-oxopent-4-yn-2-yl]carbamate
CID 89011784
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)oct-7-ynoic acid
CID 25146167

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 178192807) is (3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoyl]-4-methylpyrrolidine-3-carboxylic acid is C#CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1C[C@H](C(=O)O)[C@@H](C)C1.
What is the InChIKey of (3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is IQKSJMCLNUNWSE-MDJZCCLVSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-3-8-23(24(29)28-13-16(2)21(14-28)25(30)31)27-26(32)33-15-22-19-11-6-4-9-17(19)18-10-5-7-12-20(18)22/h1,4-7,9-12,16,21-23H,8,13-15H2,2H3,(H,27,32)(H,30,31)/t16-,21-,23?/m0/s1.
What are the key properties of (3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoyl]-4-methylpyrrolidine-3-carboxylic acid?
(3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 446.50 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 178192807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).