4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

C25H28N2O6 — CID 23397551

IUPAC4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(C(=O)O)C1
InChIInChI=1S/C25H28N2O6/c1-25(2,3)33-24(31)27-12-19(22(28)29)21(13-27)26-23(30)32-14-20-17-10-6-4-8-15(17)16-9-5-7-11-18(16)20/h4-11,19-21H,12-14H2,1-3H3,(H,26,30)(H,28,29)
InChIKeyMDJLYIHNKUJSBA-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.85
Rot. Bonds4

About 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 23397551) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID23397551
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(C(=O)O)C1
InChIInChI=1S/C25H28N2O6/c1-25(2,3)33-24(31)27-12-19(22(28)29)21(13-27)26-23(30)32-14-20-17-10-6-4-8-15(17)16-9-5-7-11-18(16)20/h4-11,19-21H,12-14H2,1-3H3,(H,26,30)(H,28,29)
InChIKeyMDJLYIHNKUJSBA-UHFFFAOYSA-N
XLogP3.85
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(aminomethyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 155892700
tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)azetidine-1-carboxylate
CID 163288237
(3S,4R)-1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid
CID 177491661
(3R,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolidine-3-carboxylic acid
CID 154726860
(2R,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 15922345
tert-butyl (3R,4S)-3-(phenylcarbamoyl)-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid
CID 158921953
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688
(3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 59904204
3-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazolidine-4-carboxylic acid
CID 17040140
2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 4712584
3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylsulfanyl]propanoic acid
CID 166490406
cis-(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid;cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 127239806

Frequently Asked Questions

What is the IUPAC name of 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 23397551) is 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(C(=O)O)C1.
What is the InChIKey of 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is MDJLYIHNKUJSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-25(2,3)33-24(31)27-12-19(22(28)29)21(13-27)26-23(30)32-14-20-17-10-6-4-8-15(17)16-9-5-7-11-18(16)20/h4-11,19-21H,12-14H2,1-3H3,(H,26,30)(H,28,29).
What are the key properties of 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 452.51 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 23397551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).