(4-nitrophenyl) (2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate

C28H25N3O7 — CID 175749148

IUPAC(4-nitrophenyl) (2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
SMILESO=C(NCC(=O)N1CCC[C@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H25N3O7/c32-26(30-15-5-10-25(30)27(33)38-19-13-11-18(12-14-19)31(35)36)16-29-28(34)37-17-24-22-8-3-1-6-20(22)21-7-2-4-9-23(21)24/h1-4,6-9,11-14,24-25H,5,10,15-17H2,(H,29,34)/t25-/m0/s1
InChIKeyWWYZWCUREZMCSB-VWLOTQADSA-N
MW515.52 g/mol
LogP4.03
Rot. Bonds7

About (4-nitrophenyl) (2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate

(4-nitrophenyl) (2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate (PubChem CID 175749148) has the molecular formula C28H25N3O7 and a molecular weight of 515.52 g/mol. Its IUPAC name is (4-nitrophenyl) (2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) (2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
PubChem CID175749148
Molecular FormulaC28H25N3O7
Molecular Weight515.52 g/mol
Exact Mass515.17
IUPAC Name(4-nitrophenyl) (2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
SMILESO=C(NCC(=O)N1CCC[C@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H25N3O7/c32-26(30-15-5-10-25(30)27(33)38-19-13-11-18(12-14-19)31(35)36)16-29-28(34)37-17-24-22-8-3-1-6-20(22)21-7-2-4-9-23(21)24/h1-4,6-9,11-14,24-25H,5,10,15-17H2,(H,29,34)/t25-/m0/s1
InChIKeyWWYZWCUREZMCSB-VWLOTQADSA-N
XLogP4.03
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-1-[2-[(4-nitrophenoxy)carbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 163807631
(4-nitrophenyl) (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 175881228
(4-nitrophenyl) N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]carbamate
CID 10994199
(4-nitrophenyl) 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 4181618
9H-fluoren-9-ylmethyl N-(4-nitrophenyl)carbamate
CID 14482307
3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-2-enyl (4-nitrophenyl) carbonate
CID 68569047
2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 6921612
9H-fluoren-9-ylmethyl N-[2-(2,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]carbamate
CID 21303828
(2S)-1-[(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 175834842
9H-fluoren-9-ylmethyl N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamate
CID 2477112
9H-fluoren-9-ylmethyl 2-amino-4-(4-nitrophenoxy)carbonyloxybut-2-enoate
CID 68523283
(4-nitrophenyl) N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propyl]carbamate
CID 101169462

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of (4-nitrophenyl) (2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate (CID 175749148) is (4-nitrophenyl) (2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl) (2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (4-nitrophenyl) (2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate is O=C(NCC(=O)N1CCC[C@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (4-nitrophenyl) (2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate?
The InChIKey is WWYZWCUREZMCSB-VWLOTQADSA-N. The full InChI is InChI=1S/C28H25N3O7/c32-26(30-15-5-10-25(30)27(33)38-19-13-11-18(12-14-19)31(35)36)16-29-28(34)37-17-24-22-8-3-1-6-20(22)21-7-2-4-9-23(21)24/h1-4,6-9,11-14,24-25H,5,10,15-17H2,(H,29,34)/t25-/m0/s1.
What are the key properties of (4-nitrophenyl) (2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate?
(4-nitrophenyl) (2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate has a molecular weight of 515.52 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 175749148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).