(2S,4R)-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C27H32N2O6 — CID 98041208

IUPAC(2S,4R)-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](CCNC(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)O
InChIInChI=1S/C27H32N2O6/c1-27(2,3)35-26(33)29-15-17(14-23(29)24(30)31)12-13-28-25(32)34-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,17,22-23H,12-16H2,1-3H3,(H,28,32)(H,30,31)/t17-,23+/m1/s1
InChIKeyLFJMJOJQSNXENI-HXOBKFHXSA-N
MW480.56 g/mol
LogP4.63
Rot. Bonds6

About (2S,4R)-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 98041208) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is (2S,4R)-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID98041208
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name(2S,4R)-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](CCNC(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)O
InChIInChI=1S/C27H32N2O6/c1-27(2,3)35-26(33)29-15-17(14-23(29)24(30)31)12-13-28-25(32)34-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,17,22-23H,12-16H2,1-3H3,(H,28,32)(H,30,31)/t17-,23+/m1/s1
InChIKeyLFJMJOJQSNXENI-HXOBKFHXSA-N
XLogP4.63
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(9H-fluoren-9-ylmethoxycarbonyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azetidine-2-carboxylic acid
CID 163143213
3-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazolidine-4-carboxylic acid
CID 17040140
tert-butyl (2S,4S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pyrrolidine-1-carboxylate
CID 166558863
1-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid
CID 176610870
(2S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 25418866
(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-2-carboxylic acid
CID 134224493
1-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 165479233
1-(9H-fluoren-9-ylmethoxycarbonyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]imidazolidine-2-carboxylic acid
CID 2756149
(2S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 11012191
(2R,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 11609991
(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 91026367
(2R,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 15922345

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 98041208) is (2S,4R)-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](CCNC(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LFJMJOJQSNXENI-HXOBKFHXSA-N. The full InChI is InChI=1S/C27H32N2O6/c1-27(2,3)35-26(33)29-15-17(14-23(29)24(30)31)12-13-28-25(32)34-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,17,22-23H,12-16H2,1-3H3,(H,28,32)(H,30,31)/t17-,23+/m1/s1.
What are the key properties of (2S,4R)-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 480.56 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 98041208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).