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

C16H24ClN5O6 — CID 86744298

IUPAC(4-nitrophenyl)methyl (2S,4R)-2-[[2-(carbamoylamino)ethylamino]methyl]-4-hydroxypyrrolidine-1-carboxylate;hydrochloride
SMILESCl.NC(=O)NCCNC[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H23N5O6.ClH/c17-15(23)19-6-5-18-8-13-7-14(22)9-20(13)16(24)27-10-11-1-3-12(4-2-11)21(25)26;/h1-4,13-14,18,22H,5-10H2,(H3,17,19,23);1H/t13-,14+;/m0./s1
InChIKeyWTKPIQQUBCBHAV-LMRHVHIWSA-N
MW417.85 g/mol
LogP0.35
Rot. Bonds8

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

(4-nitrophenyl)methyl (2S,4R)-2-[[2-(carbamoylamino)ethylamino]methyl]-4-hydroxypyrrolidine-1-carboxylate;hydrochloride (PubChem CID 86744298) has the molecular formula C16H24ClN5O6 and a molecular weight of 417.85 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4R)-2-[[2-(carbamoylamino)ethylamino]methyl]-4-hydroxypyrrolidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4R)-2-[[2-(carbamoylamino)ethylamino]methyl]-4-hydroxypyrrolidine-1-carboxylate;hydrochloride
PubChem CID86744298
Molecular FormulaC16H24ClN5O6
Molecular Weight417.85 g/mol
Exact Mass417.14
IUPAC Name(4-nitrophenyl)methyl (2S,4R)-2-[[2-(carbamoylamino)ethylamino]methyl]-4-hydroxypyrrolidine-1-carboxylate;hydrochloride
SMILESCl.NC(=O)NCCNC[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H23N5O6.ClH/c17-15(23)19-6-5-18-8-13-7-14(22)9-20(13)16(24)27-10-11-1-3-12(4-2-11)21(25)26;/h1-4,13-14,18,22H,5-10H2,(H3,17,19,23);1H/t13-,14+;/m0./s1
InChIKeyWTKPIQQUBCBHAV-LMRHVHIWSA-N
XLogP0.35
TPSA160.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl)methyl (2S,4R)-2-[[2-(carbamoylamino)ethylamino]methyl]-4-hydroxypyrrolidine-1-carboxylate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-nitrophenyl)methyl (2S,4R)-2-[(carbamoylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 56617601
(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-(pyridin-4-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 57291745
(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-(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-[(2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate
CID 15086216
(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-[[2-(carbamoylamino)ethylamino]methyl]-4-hydroxypyrrolidine-1-carboxylate;hydrochloride?
The IUPAC name of (4-nitrophenyl)methyl (2S,4R)-2-[[2-(carbamoylamino)ethylamino]methyl]-4-hydroxypyrrolidine-1-carboxylate;hydrochloride (CID 86744298) is (4-nitrophenyl)methyl (2S,4R)-2-[[2-(carbamoylamino)ethylamino]methyl]-4-hydroxypyrrolidine-1-carboxylate;hydrochloride.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4R)-2-[[2-(carbamoylamino)ethylamino]methyl]-4-hydroxypyrrolidine-1-carboxylate;hydrochloride?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4R)-2-[[2-(carbamoylamino)ethylamino]methyl]-4-hydroxypyrrolidine-1-carboxylate;hydrochloride is Cl.NC(=O)NCCNC[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4R)-2-[[2-(carbamoylamino)ethylamino]methyl]-4-hydroxypyrrolidine-1-carboxylate;hydrochloride?
The InChIKey is WTKPIQQUBCBHAV-LMRHVHIWSA-N. The full InChI is InChI=1S/C16H23N5O6.ClH/c17-15(23)19-6-5-18-8-13-7-14(22)9-20(13)16(24)27-10-11-1-3-12(4-2-11)21(25)26;/h1-4,13-14,18,22H,5-10H2,(H3,17,19,23);1H/t13-,14+;/m0./s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4R)-2-[[2-(carbamoylamino)ethylamino]methyl]-4-hydroxypyrrolidine-1-carboxylate;hydrochloride?
(4-nitrophenyl)methyl (2S,4R)-2-[[2-(carbamoylamino)ethylamino]methyl]-4-hydroxypyrrolidine-1-carboxylate;hydrochloride has a molecular weight of 417.85 g/mol, XLogP of 0.35, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4R)-2-[[2-(carbamoylamino)ethylamino]methyl]-4-hydroxypyrrolidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 86744298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).