(4-nitrophenyl)methyl (2S,4R)-2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate

C13H16N4O5 — CID 57215200

IUPAC(4-nitrophenyl)methyl (2S,4R)-2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate
SMILES[H]/N=C(\N)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N4O5/c14-12(15)11-5-10(18)6-16(11)13(19)22-7-8-1-3-9(4-2-8)17(20)21/h1-4,10-11,18H,5-7H2,(H3,14,15)/t10-,11+/m1/s1
InChIKeyRWYQFVFHLLQBHH-MNOVXSKESA-N
MW308.29 g/mol
LogP0.60
Rot. Bonds4

About (4-nitrophenyl)methyl (2S,4R)-2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4R)-2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 57215200) has the molecular formula C13H16N4O5 and a molecular weight of 308.29 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4R)-2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4R)-2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate
PubChem CID57215200
Molecular FormulaC13H16N4O5
Molecular Weight308.29 g/mol
Exact Mass308.11
IUPAC Name(4-nitrophenyl)methyl (2S,4R)-2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate
SMILES[H]/N=C(\N)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N4O5/c14-12(15)11-5-10(18)6-16(11)13(19)22-7-8-1-3-9(4-2-8)17(20)21/h1-4,10-11,18H,5-7H2,(H3,14,15)/t10-,11+/m1/s1
InChIKeyRWYQFVFHLLQBHH-MNOVXSKESA-N
XLogP0.60
TPSA142.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57024778
(4-nitrophenyl)methyl (2S,4R)-2-[(carbamoylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 56617601
(4-nitrophenyl)methyl (2S,4S)-2-carbamoyl-4-sulfanylpyrrolidine-1-carboxylate
CID 13324681
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)-4-hydroxy-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)pyrrolidine-1-carboxylate
CID 141232803
(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 87883694
bis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate
CID 14852197
(4-nitrophenyl)methyl (2R,4S)-4-hydroxy-2-[4-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 86753701
(4-nitrophenyl)methyl (2S,4R)-2-(2-aminoethylsulfanylmethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 57315103
(4-nitrophenyl)methyl (2S,4R)-2-(difluoromethylsulfanylmethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 56991440
(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)-2-[[2-(carbamoylamino)ethylamino]methyl]-4-hydroxypyrrolidine-1-carboxylate;hydrochloride
CID 86744298

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4R)-2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4R)-2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate (CID 57215200) is (4-nitrophenyl)methyl (2S,4R)-2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4R)-2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4R)-2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate is [H]/N=C(\N)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4R)-2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is RWYQFVFHLLQBHH-MNOVXSKESA-N. The full InChI is InChI=1S/C13H16N4O5/c14-12(15)11-5-10(18)6-16(11)13(19)22-7-8-1-3-9(4-2-8)17(20)21/h1-4,10-11,18H,5-7H2,(H3,14,15)/t10-,11+/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4R)-2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4R)-2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 308.29 g/mol, XLogP of 0.60, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4R)-2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 57215200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).