(4-nitrophenyl)methyl (2S,4R)-2-[(carbamoylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate

C14H18N4O6 — CID 56617601

IUPAC(4-nitrophenyl)methyl (2S,4R)-2-[(carbamoylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESNC(=O)NC[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N4O6/c15-13(20)16-6-11-5-12(19)7-17(11)14(21)24-8-9-1-3-10(4-2-9)18(22)23/h1-4,11-12,19H,5-8H2,(H3,15,16,20)/t11-,12+/m0/s1
InChIKeyWUZZNWACNRHISE-NWDGAFQWSA-N
MW338.32 g/mol
LogP0.33
Rot. Bonds5

About (4-nitrophenyl)methyl (2S,4R)-2-[(carbamoylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4R)-2-[(carbamoylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 56617601) has the molecular formula C14H18N4O6 and a molecular weight of 338.32 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4R)-2-[(carbamoylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4R)-2-[(carbamoylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID56617601
Molecular FormulaC14H18N4O6
Molecular Weight338.32 g/mol
Exact Mass338.12
IUPAC Name(4-nitrophenyl)methyl (2S,4R)-2-[(carbamoylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESNC(=O)NC[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N4O6/c15-13(20)16-6-11-5-12(19)7-17(11)14(21)24-8-9-1-3-10(4-2-9)18(22)23/h1-4,11-12,19H,5-8H2,(H3,15,16,20)/t11-,12+/m0/s1
InChIKeyWUZZNWACNRHISE-NWDGAFQWSA-N
XLogP0.33
TPSA148.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

(4-nitrophenyl)methyl (2S,4R)-2-[[2-(carbamoylamino)ethylamino]methyl]-4-hydroxypyrrolidine-1-carboxylate;hydrochloride
CID 86744298
(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
2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57024778
(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate
CID 15086216
(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-(pyridin-4-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 57291745
(4-nitrophenyl)methyl (2S,4R)-2-(acetamidomethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 139608447
(4-nitrophenyl)methyl (2S,4R)-2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate
CID 57215200
(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(1R)-1-hydroxy-3-[(4-nitrophenyl)methoxycarbonylamino]propyl]pyrrolidine-1-carboxylate
CID 11800078
(4-nitrophenyl)methyl (2S,4R)-2-[[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]sulfanylmethyl]-4-hydroxypyrrolidine-1-carboxylate
CID 10621483
bis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate
CID 14852197
(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate
CID 10673368

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4R)-2-[(carbamoylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4R)-2-[(carbamoylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate (CID 56617601) is (4-nitrophenyl)methyl (2S,4R)-2-[(carbamoylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4R)-2-[(carbamoylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4R)-2-[(carbamoylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate is NC(=O)NC[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4R)-2-[(carbamoylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is WUZZNWACNRHISE-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H18N4O6/c15-13(20)16-6-11-5-12(19)7-17(11)14(21)24-8-9-1-3-10(4-2-9)18(22)23/h1-4,11-12,19H,5-8H2,(H3,15,16,20)/t11-,12+/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4R)-2-[(carbamoylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4R)-2-[(carbamoylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 338.32 g/mol, XLogP of 0.33, 5 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-[(carbamoylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 56617601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).