4-(4-nitrophenyl)butyl 3-hydroxypyrrolidine-1-carboxylate

C15H20N2O5 — CID 6733648

IUPAC4-(4-nitrophenyl)butyl 3-hydroxypyrrolidine-1-carboxylate
SMILESO=C(OCCCCc1ccc([N+](=O)[O-])cc1)N1CCC(O)C1
InChIInChI=1S/C15H20N2O5/c18-14-8-9-16(11-14)15(19)22-10-2-1-3-12-4-6-13(7-5-12)17(20)21/h4-7,14,18H,1-3,8-11H2
InChIKeyYRQUCQNWGFLHHT-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.12
Rot. Bonds6

About 4-(4-nitrophenyl)butyl 3-hydroxypyrrolidine-1-carboxylate

4-(4-nitrophenyl)butyl 3-hydroxypyrrolidine-1-carboxylate (PubChem CID 6733648) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is 4-(4-nitrophenyl)butyl 3-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Name4-(4-nitrophenyl)butyl 3-hydroxypyrrolidine-1-carboxylate
PubChem CID6733648
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name4-(4-nitrophenyl)butyl 3-hydroxypyrrolidine-1-carboxylate
SMILESO=C(OCCCCc1ccc([N+](=O)[O-])cc1)N1CCC(O)C1
InChIInChI=1S/C15H20N2O5/c18-14-8-9-16(11-14)15(19)22-10-2-1-3-12-4-6-13(7-5-12)17(20)21/h4-7,14,18H,1-3,8-11H2
InChIKeyYRQUCQNWGFLHHT-UHFFFAOYSA-N
XLogP2.12
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(5R)-3-[4-(3-hydroxypropyl)phenyl]-5-(methoxymethyl)-1,3-oxazolidin-2-one
CID 10378182
1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-nitrophenyl)propan-1-one
CID 137641361
1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-nitrophenyl)propan-1-one
CID 137656074
(S)-4-(4-Nitrobenzyl)oxazolidin-2-one
CID 10353477
Tert-butyl 2-hydroxy-4-(4-nitrophenyl)pyrrolidine-1-carboxylate
CID 11347371
3-tert-Butyl-5-(4-nitrophenyl)-1,3-oxazolidin-2-one
CID 14256067
tert-butyl N-[(1S)-2-hydroxy-1-(4-nitrophenyl)ethyl]carbamate
CID 58749758
1-Acetyl-2-(2-fluoro-4-nitro-phenyl)-4-hydroxy-pyrrolidine
CID 23145135
3-(2-Fluoro-4-nitrobenzyl)-1,3-oxazolidin-2-one
CID 66636804
Tert-butyl 4-(2-fluoro-4-nitrophenyl)-3-hydroxypiperidine-1-carboxylate
CID 176335311
[(2R,3S,4S)-4-hydroxy-2-[(4-nitrophenyl)methyl]pyrrolidin-3-yl] N-[(3-fluorophenyl)methyl]carbamate
CID 177120686
tert-butyl (2R,3S,4S)-3-[(3-fluorophenyl)methylcarbamoyloxy]-4-hydroxy-2-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate
CID 177120716

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)butyl 3-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of 4-(4-nitrophenyl)butyl 3-hydroxypyrrolidine-1-carboxylate (CID 6733648) is 4-(4-nitrophenyl)butyl 3-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for 4-(4-nitrophenyl)butyl 3-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for 4-(4-nitrophenyl)butyl 3-hydroxypyrrolidine-1-carboxylate is O=C(OCCCCc1ccc([N+](=O)[O-])cc1)N1CCC(O)C1.
What is the InChIKey of 4-(4-nitrophenyl)butyl 3-hydroxypyrrolidine-1-carboxylate?
The InChIKey is YRQUCQNWGFLHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c18-14-8-9-16(11-14)15(19)22-10-2-1-3-12-4-6-13(7-5-12)17(20)21/h4-7,14,18H,1-3,8-11H2.
What are the key properties of 4-(4-nitrophenyl)butyl 3-hydroxypyrrolidine-1-carboxylate?
4-(4-nitrophenyl)butyl 3-hydroxypyrrolidine-1-carboxylate has a molecular weight of 308.33 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)butyl 3-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 6733648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).