(2S,4R)-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid

C25H26N2O6 — CID 178198849

IUPAC(2S,4R)-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(NC[C@@H]1C[C@@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H26N2O6/c28-15-10-22(24(30)31)27(12-15)23(29)20-9-14(20)11-26-25(32)33-13-21-18-7-3-1-5-16(18)17-6-2-4-8-19(17)21/h1-8,14-15,20-22,28H,9-13H2,(H,26,32)(H,30,31)/t14-,15+,20-,22-/m0/s1
InChIKeyRNEMUKDYKNJXOT-AUKWGBGVSA-N
MW450.49 g/mol
LogP2.21
Rot. Bonds6

About (2S,4R)-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 178198849) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is (2S,4R)-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID178198849
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Name(2S,4R)-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(NC[C@@H]1C[C@@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H26N2O6/c28-15-10-22(24(30)31)27(12-15)23(29)20-9-14(20)11-26-25(32)33-13-21-18-7-3-1-5-16(18)17-6-2-4-8-19(17)21/h1-8,14-15,20-22,28H,9-13H2,(H,26,32)(H,30,31)/t14-,15+,20-,22-/m0/s1
InChIKeyRNEMUKDYKNJXOT-AUKWGBGVSA-N
XLogP2.21
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-4-methylpiperidine-2-carboxylic acid
CID 178195545
(2R,4R)-1-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 178191907
2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid
CID 178195794
2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.2.2]octane-6-carboxylic acid
CID 178191547
(1S,2R,4R,5S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4,5-dihydroxycyclohexane-1-carboxylic acid
CID 155821553
(2S,3S)-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-methylpiperidine-3-carboxylic acid
CID 178195679
(2S,4S)-1-[(1R,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 165445860
1-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 165479233
(2R,4R)-1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 178193932
2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid
CID 178195724
trans-(1S,2R)-2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178193550
trans-(1S,2R)-2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 178195541

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 178198849) is (2S,4R)-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid is O=C(NC[C@@H]1C[C@@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S,4R)-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is RNEMUKDYKNJXOT-AUKWGBGVSA-N. The full InChI is InChI=1S/C25H26N2O6/c28-15-10-22(24(30)31)27(12-15)23(29)20-9-14(20)11-26-25(32)33-13-21-18-7-3-1-5-16(18)17-6-2-4-8-19(17)21/h1-8,14-15,20-22,28H,9-13H2,(H,26,32)(H,30,31)/t14-,15+,20-,22-/m0/s1.
What are the key properties of (2S,4R)-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 450.49 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 178198849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).