(4-nitrophenyl)methyl 2-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidin-2-yl]thiomorpholine-4-carboxylate

C24H26N4O8S2 — CID 10745495

IUPAC(4-nitrophenyl)methyl 2-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidin-2-yl]thiomorpholine-4-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)N1CCSC([C@@H]2C[C@H](S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C24H26N4O8S2/c29-23(35-14-16-1-5-18(6-2-16)27(31)32)25-9-10-38-22(13-25)21-11-20(37)12-26(21)24(30)36-15-17-3-7-19(8-4-17)28(33)34/h1-8,20-22,37H,9-15H2/t20-,21-,22?/m0/s1
InChIKeyWLWOXXVEWRZMNN-LGTSYYJHSA-N
MW562.63 g/mol
LogP4.27
Rot. Bonds7

About (4-nitrophenyl)methyl 2-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidin-2-yl]thiomorpholine-4-carboxylate

(4-nitrophenyl)methyl 2-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidin-2-yl]thiomorpholine-4-carboxylate (PubChem CID 10745495) has the molecular formula C24H26N4O8S2 and a molecular weight of 562.63 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidin-2-yl]thiomorpholine-4-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidin-2-yl]thiomorpholine-4-carboxylate
PubChem CID10745495
Molecular FormulaC24H26N4O8S2
Molecular Weight562.63 g/mol
Exact Mass562.12
IUPAC Name(4-nitrophenyl)methyl 2-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidin-2-yl]thiomorpholine-4-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)N1CCSC([C@@H]2C[C@H](S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C24H26N4O8S2/c29-23(35-14-16-1-5-18(6-2-16)27(31)32)25-9-10-38-22(13-25)21-11-20(37)12-26(21)24(30)36-15-17-3-7-19(8-4-17)28(33)34/h1-8,20-22,37H,9-15H2/t20-,21-,22?/m0/s1
InChIKeyWLWOXXVEWRZMNN-LGTSYYJHSA-N
XLogP4.27
TPSA145.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.63
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl 4-sulfanyl-2-[3-(2-thiomorpholin-4-ylacetyl)-1,3-thiazolidin-2-yl]pyrrolidine-1-carboxylate
CID 142660024
(4-nitrophenyl)methyl 2-(hydroxymethyl)thiomorpholine-4-carboxylate
CID 150134930
(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 87883694
(4-nitrophenyl)methyl (2S,4S)-2-carbamoyl-4-sulfanylpyrrolidine-1-carboxylate
CID 13324681
(4-nitrophenyl)methyl 2-[(2S,4R)-4-methylsulfonyloxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]-1,5-thiazocane-5-carboxylate
CID 139616524
(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate
CID 10673368
(4-nitrophenyl)methyl 2-[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]thiomorpholine-4-carboxylate
CID 10795823
ethyl 2-[1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidin-2-yl]-1,3-thiazolidine-4-carboxylate
CID 142660019
(4-nitrophenyl)methyl 2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate
CID 19990919
(4-nitrophenyl)methyl (2S,4S)-2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate
CID 18647676
(4-nitrophenyl)methyl (2R,5S)-2,5-dimethyl-4-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 86751994
bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate
CID 10983428

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidin-2-yl]thiomorpholine-4-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 2-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidin-2-yl]thiomorpholine-4-carboxylate (CID 10745495) is (4-nitrophenyl)methyl 2-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidin-2-yl]thiomorpholine-4-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidin-2-yl]thiomorpholine-4-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 2-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidin-2-yl]thiomorpholine-4-carboxylate is O=C(OCc1ccc([N+](=O)[O-])cc1)N1CCSC([C@@H]2C[C@H](S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (4-nitrophenyl)methyl 2-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidin-2-yl]thiomorpholine-4-carboxylate?
The InChIKey is WLWOXXVEWRZMNN-LGTSYYJHSA-N. The full InChI is InChI=1S/C24H26N4O8S2/c29-23(35-14-16-1-5-18(6-2-16)27(31)32)25-9-10-38-22(13-25)21-11-20(37)12-26(21)24(30)36-15-17-3-7-19(8-4-17)28(33)34/h1-8,20-22,37H,9-15H2/t20-,21-,22?/m0/s1.
What are the key properties of (4-nitrophenyl)methyl 2-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidin-2-yl]thiomorpholine-4-carboxylate?
(4-nitrophenyl)methyl 2-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidin-2-yl]thiomorpholine-4-carboxylate has a molecular weight of 562.63 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidin-2-yl]thiomorpholine-4-carboxylate is sourced from PubChem (CID 10745495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).