(4-nitrophenyl)methyl (2R,4S)-4-hydroxy-2-[4-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate

C27H31N5O11 — CID 86753701

IUPAC(4-nitrophenyl)methyl (2R,4S)-4-hydroxy-2-[4-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESO=C(OCCN1CCN(C(=O)[C@H]2C[C@H](O)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)CC1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H31N5O11/c33-23-15-24(30(16-23)26(35)42-17-19-1-5-21(6-2-19)31(37)38)25(34)29-11-9-28(10-12-29)13-14-41-27(36)43-18-20-3-7-22(8-4-20)32(39)40/h1-8,23-24,33H,9-18H2/t23-,24+/m0/s1
InChIKeyMEWVBDYDQABOMG-BJKOFHAPSA-N
MW601.57 g/mol
LogP2.07
Rot. Bonds10

About (4-nitrophenyl)methyl (2R,4S)-4-hydroxy-2-[4-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2R,4S)-4-hydroxy-2-[4-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 86753701) has the molecular formula C27H31N5O11 and a molecular weight of 601.57 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2R,4S)-4-hydroxy-2-[4-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2R,4S)-4-hydroxy-2-[4-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID86753701
Molecular FormulaC27H31N5O11
Molecular Weight601.57 g/mol
Exact Mass601.20
IUPAC Name(4-nitrophenyl)methyl (2R,4S)-4-hydroxy-2-[4-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESO=C(OCCN1CCN(C(=O)[C@H]2C[C@H](O)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)CC1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H31N5O11/c33-23-15-24(30(16-23)26(35)42-17-19-1-5-21(6-2-19)31(37)38)25(34)29-11-9-28(10-12-29)13-14-41-27(36)43-18-20-3-7-22(8-4-20)32(39)40/h1-8,23-24,33H,9-18H2/t23-,24+/m0/s1
InChIKeyMEWVBDYDQABOMG-BJKOFHAPSA-N
XLogP2.07
TPSA195.13 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.57
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 4-[(2S,4R)-4-hydroxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 139709258
(4-nitrophenyl)methyl (2S,4R)-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 86752003
(4-nitrophenyl)methyl (2S,4S)-2-[4-[2-[(4-nitrophenyl)methoxy]-2-oxoethyl]piperazine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 86753699
(4-nitrophenyl)methyl 4-acetylsulfanyl-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 142640268
(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)pyrrolidine-1-carboxylate
CID 141232803
2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57024778
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[4-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-1,4-diazepane-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22851507
(4-nitrophenyl)methyl (2S,4R)-2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate
CID 57215200
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[4-(2-amino-2-oxoethyl)-1,4-diazepane-1-carbonyl]pyrrolidine-1-carboxylate
CID 139665065
(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate
CID 10673368
(4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[(3R,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 101038046
(4-nitrophenyl)methyl (2R,5S)-2,5-dimethyl-4-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 86751994

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2R,4S)-4-hydroxy-2-[4-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2R,4S)-4-hydroxy-2-[4-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate (CID 86753701) is (4-nitrophenyl)methyl (2R,4S)-4-hydroxy-2-[4-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2R,4S)-4-hydroxy-2-[4-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2R,4S)-4-hydroxy-2-[4-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate is O=C(OCCN1CCN(C(=O)[C@H]2C[C@H](O)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)CC1)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2R,4S)-4-hydroxy-2-[4-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is MEWVBDYDQABOMG-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H31N5O11/c33-23-15-24(30(16-23)26(35)42-17-19-1-5-21(6-2-19)31(37)38)25(34)29-11-9-28(10-12-29)13-14-41-27(36)43-18-20-3-7-22(8-4-20)32(39)40/h1-8,23-24,33H,9-18H2/t23-,24+/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2R,4S)-4-hydroxy-2-[4-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2R,4S)-4-hydroxy-2-[4-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 601.57 g/mol, XLogP of 2.07, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2R,4S)-4-hydroxy-2-[4-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86753701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).