tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenoxy)pyrrolidine-1-carboxylate

C24H37N3O8 — CID 158582888

IUPACtert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)C1.CC(C)(C)OC(=O)N1CCC(Oc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H20N2O5.C9H17NO3/c1-15(2,3)22-14(18)16-9-8-13(10-16)21-12-6-4-11(5-7-12)17(19)20;1-9(2,3)13-8(12)10-5-4-7(11)6-10/h4-7,13H,8-10H2,1-3H3;7,11H,4-6H2,1-3H3
InChIKeyHTLWBQGUFRHKEG-UHFFFAOYSA-N
MW495.57 g/mol
LogP3.97
Rot. Bonds3

About tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenoxy)pyrrolidine-1-carboxylate

tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenoxy)pyrrolidine-1-carboxylate (PubChem CID 158582888) has the molecular formula C24H37N3O8 and a molecular weight of 495.57 g/mol. Its IUPAC name is tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenoxy)pyrrolidine-1-carboxylate
PubChem CID158582888
Molecular FormulaC24H37N3O8
Molecular Weight495.57 g/mol
Exact Mass495.26
IUPAC Nametert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)C1.CC(C)(C)OC(=O)N1CCC(Oc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H20N2O5.C9H17NO3/c1-15(2,3)22-14(18)16-9-8-13(10-16)21-12-6-4-11(5-7-12)17(19)20;1-9(2,3)13-8(12)10-5-4-7(11)6-10/h4-7,13H,8-10H2,1-3H3;7,11H,4-6H2,1-3H3
InChIKeyHTLWBQGUFRHKEG-UHFFFAOYSA-N
XLogP3.97
TPSA131.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

tert-butyl 4-(4-nitrophenoxy)piperidine-1-carboxylate;4-(4-nitrophenoxy)piperidine
CID 161229306
tert-butyl (3S)-3-(3-cyano-4-nitrophenoxy)pyrrolidine-1-carboxylate
CID 166538428
tert-butyl 3-[(4-nitrophenyl)methoxy]pyrrolidine-1-carboxylate
CID 67240772
tert-butyl 3-(4-sulfamoylphenoxy)pyrrolidine-1-carboxylate
CID 167488707
tert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate
CID 11779039
tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828
tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-methoxypyrrolidine-1-carboxylate
CID 162048844
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;ethane;methanol;tungsten;hydrate
CID 170975790
tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-1-carboxylate
CID 177318456
tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane
CID 162112445
tert-butyl 3-[4-(acetamidomethyl)phenoxy]pyrrolidine-1-carboxylate
CID 123728468

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenoxy)pyrrolidine-1-carboxylate (CID 158582888) is tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenoxy)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)C1.CC(C)(C)OC(=O)N1CCC(Oc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenoxy)pyrrolidine-1-carboxylate?
The InChIKey is HTLWBQGUFRHKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5.C9H17NO3/c1-15(2,3)22-14(18)16-9-8-13(10-16)21-12-6-4-11(5-7-12)17(19)20;1-9(2,3)13-8(12)10-5-4-7(11)6-10/h4-7,13H,8-10H2,1-3H3;7,11H,4-6H2,1-3H3.
What are the key properties of tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenoxy)pyrrolidine-1-carboxylate?
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenoxy)pyrrolidine-1-carboxylate has a molecular weight of 495.57 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 158582888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).