[(2R,3S,4S)-4-hydroxy-2-[(4-nitrophenyl)methyl]pyrrolidin-3-yl] N-[(3-fluorophenyl)methyl]carbamate

C19H20FN3O5 — CID 177120686

IUPAC[(2R,3S,4S)-4-hydroxy-2-[(4-nitrophenyl)methyl]pyrrolidin-3-yl] N-[(3-fluorophenyl)methyl]carbamate
SMILESO=C(NCc1cccc(F)c1)O[C@@H]1[C@@H](O)CN[C@@H]1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20FN3O5/c20-14-3-1-2-13(8-14)10-22-19(25)28-18-16(21-11-17(18)24)9-12-4-6-15(7-5-12)23(26)27/h1-8,16-18,21,24H,9-11H2,(H,22,25)/t16-,17+,18+/m1/s1
InChIKeyPTPUUVOKIFOOLV-SQNIBIBYSA-N
MW389.38 g/mol
LogP1.90
Rot. Bonds6

About [(2R,3S,4S)-4-hydroxy-2-[(4-nitrophenyl)methyl]pyrrolidin-3-yl] N-[(3-fluorophenyl)methyl]carbamate

[(2R,3S,4S)-4-hydroxy-2-[(4-nitrophenyl)methyl]pyrrolidin-3-yl] N-[(3-fluorophenyl)methyl]carbamate (PubChem CID 177120686) has the molecular formula C19H20FN3O5 and a molecular weight of 389.38 g/mol. Its IUPAC name is [(2R,3S,4S)-4-hydroxy-2-[(4-nitrophenyl)methyl]pyrrolidin-3-yl] N-[(3-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[(2R,3S,4S)-4-hydroxy-2-[(4-nitrophenyl)methyl]pyrrolidin-3-yl] N-[(3-fluorophenyl)methyl]carbamate
PubChem CID177120686
Molecular FormulaC19H20FN3O5
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Name[(2R,3S,4S)-4-hydroxy-2-[(4-nitrophenyl)methyl]pyrrolidin-3-yl] N-[(3-fluorophenyl)methyl]carbamate
SMILESO=C(NCc1cccc(F)c1)O[C@@H]1[C@@H](O)CN[C@@H]1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20FN3O5/c20-14-3-1-2-13(8-14)10-22-19(25)28-18-16(21-11-17(18)24)9-12-4-6-15(7-5-12)23(26)27/h1-8,16-18,21,24H,9-11H2,(H,22,25)/t16-,17+,18+/m1/s1
InChIKeyPTPUUVOKIFOOLV-SQNIBIBYSA-N
XLogP1.90
TPSA113.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 51.90
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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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-4-hydroxy-2-[(4-nitrophenyl)methyl]pyrrolidin-3-yl] N-[(3-fluorophenyl)methyl]carbamate?
The IUPAC name of [(2R,3S,4S)-4-hydroxy-2-[(4-nitrophenyl)methyl]pyrrolidin-3-yl] N-[(3-fluorophenyl)methyl]carbamate (CID 177120686) is [(2R,3S,4S)-4-hydroxy-2-[(4-nitrophenyl)methyl]pyrrolidin-3-yl] N-[(3-fluorophenyl)methyl]carbamate.
What is the SMILES notation for [(2R,3S,4S)-4-hydroxy-2-[(4-nitrophenyl)methyl]pyrrolidin-3-yl] N-[(3-fluorophenyl)methyl]carbamate?
The canonical SMILES for [(2R,3S,4S)-4-hydroxy-2-[(4-nitrophenyl)methyl]pyrrolidin-3-yl] N-[(3-fluorophenyl)methyl]carbamate is O=C(NCc1cccc(F)c1)O[C@@H]1[C@@H](O)CN[C@@H]1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2R,3S,4S)-4-hydroxy-2-[(4-nitrophenyl)methyl]pyrrolidin-3-yl] N-[(3-fluorophenyl)methyl]carbamate?
The InChIKey is PTPUUVOKIFOOLV-SQNIBIBYSA-N. The full InChI is InChI=1S/C19H20FN3O5/c20-14-3-1-2-13(8-14)10-22-19(25)28-18-16(21-11-17(18)24)9-12-4-6-15(7-5-12)23(26)27/h1-8,16-18,21,24H,9-11H2,(H,22,25)/t16-,17+,18+/m1/s1.
What are the key properties of [(2R,3S,4S)-4-hydroxy-2-[(4-nitrophenyl)methyl]pyrrolidin-3-yl] N-[(3-fluorophenyl)methyl]carbamate?
[(2R,3S,4S)-4-hydroxy-2-[(4-nitrophenyl)methyl]pyrrolidin-3-yl] N-[(3-fluorophenyl)methyl]carbamate has a molecular weight of 389.38 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-4-hydroxy-2-[(4-nitrophenyl)methyl]pyrrolidin-3-yl] N-[(3-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 177120686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).