(3S,4R)-4-azaniumyl-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylate

C20H20N2O4 — CID 26596954

IUPAC(3S,4R)-4-azaniumyl-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylate
SMILES[NH3+][C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@@H]1C(=O)[O-]
InChIInChI=1S/C20H20N2O4/c21-18-10-22(9-16(18)19(23)24)20(25)26-11-17-14-7-3-1-5-12(14)13-6-2-4-8-15(13)17/h1-8,16-18H,9-11,21H2,(H,23,24)/t16-,18-/m0/s1
InChIKeyIRRZNNXALININJ-WMZOPIPTSA-N
MW352.39 g/mol
LogP0.23
Rot. Bonds3

About (3S,4R)-4-azaniumyl-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylate

(3S,4R)-4-azaniumyl-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylate (PubChem CID 26596954) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is (3S,4R)-4-azaniumyl-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(3S,4R)-4-azaniumyl-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylate
PubChem CID26596954
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name(3S,4R)-4-azaniumyl-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylate
SMILES[NH3+][C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@@H]1C(=O)[O-]
InChIInChI=1S/C20H20N2O4/c21-18-10-22(9-16(18)19(23)24)20(25)26-11-17-14-7-3-1-5-12(14)13-6-2-4-8-15(13)17/h1-8,16-18H,9-11,21H2,(H,23,24)/t16-,18-/m0/s1
InChIKeyIRRZNNXALININJ-WMZOPIPTSA-N
XLogP0.23
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-bis(9H-fluoren-9-ylmethoxycarbonyl)piperazine-2-carboxylate
CID 170993544
(3R,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 75525905
9H-fluoren-9-ylmethyl 3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 76652146
[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]methylazanium
CID 7010657
9H-fluoren-9-ylmethyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195231
9H-fluoren-9-ylmethyl 3-oxoazetidine-1-carboxylate
CID 171525727
trans-(1R,2S)-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)azetidin-3-yl]cyclopropane-1-carboxylic acid
CID 146081972
9H-fluoren-9-ylmethyl 3-aminopyrrolidine-1-carboxylate
CID 2756439
9H-fluoren-9-ylmethyl 4-acetylpiperazine-1-carboxylate
CID 59751608
1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylpiperidine-3-carboxylic acid
CID 53395529
4-(4-chlorophenyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylic acid
CID 155896987
4-[1-(9H-fluoren-9-ylmethoxycarbonyl)azetidin-3-yl]benzoic acid
CID 154856826

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-azaniumyl-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylate?
The IUPAC name of (3S,4R)-4-azaniumyl-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylate (CID 26596954) is (3S,4R)-4-azaniumyl-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for (3S,4R)-4-azaniumyl-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylate?
The canonical SMILES for (3S,4R)-4-azaniumyl-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylate is [NH3+][C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@@H]1C(=O)[O-].
What is the InChIKey of (3S,4R)-4-azaniumyl-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylate?
The InChIKey is IRRZNNXALININJ-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H20N2O4/c21-18-10-22(9-16(18)19(23)24)20(25)26-11-17-14-7-3-1-5-12(14)13-6-2-4-8-15(13)17/h1-8,16-18H,9-11,21H2,(H,23,24)/t16-,18-/m0/s1.
What are the key properties of (3S,4R)-4-azaniumyl-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylate?
(3S,4R)-4-azaniumyl-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-azaniumyl-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 26596954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).