tert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]carbamate;(2S)-1-nitro-4-phenylbutan-2-ol

C25H36N2O6 — CID 162094263

IUPACtert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]carbamate;(2S)-1-nitro-4-phenylbutan-2-ol
SMILESCC(C)(C)OC(=O)NC[C@@H](O)CCc1ccccc1.O=[N+]([O-])C[C@@H](O)CCc1ccccc1
InChIInChI=1S/C15H23NO3.C10H13NO3/c1-15(2,3)19-14(18)16-11-13(17)10-9-12-7-5-4-6-8-12;12-10(8-11(13)14)7-6-9-4-2-1-3-5-9/h4-8,13,17H,9-11H2,1-3H3,(H,16,18);1-5,10,12H,6-8H2/t13-;10-/m00/s1
InChIKeyZEALBUHXJFCTNS-RFSNLKLESA-N
MW460.57 g/mol
LogP3.76
Rot. Bonds10

About tert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]carbamate;(2S)-1-nitro-4-phenylbutan-2-ol

tert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]carbamate;(2S)-1-nitro-4-phenylbutan-2-ol (PubChem CID 162094263) has the molecular formula C25H36N2O6 and a molecular weight of 460.57 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]carbamate;(2S)-1-nitro-4-phenylbutan-2-ol.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]carbamate;(2S)-1-nitro-4-phenylbutan-2-ol
PubChem CID162094263
Molecular FormulaC25H36N2O6
Molecular Weight460.57 g/mol
Exact Mass460.26
IUPAC Nametert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]carbamate;(2S)-1-nitro-4-phenylbutan-2-ol
SMILESCC(C)(C)OC(=O)NC[C@@H](O)CCc1ccccc1.O=[N+]([O-])C[C@@H](O)CCc1ccccc1
InChIInChI=1S/C15H23NO3.C10H13NO3/c1-15(2,3)19-14(18)16-11-13(17)10-9-12-7-5-4-6-8-12;12-10(8-11(13)14)7-6-9-4-2-1-3-5-9/h4-8,13,17H,9-11H2,1-3H3,(H,16,18);1-5,10,12H,6-8H2/t13-;10-/m00/s1
InChIKeyZEALBUHXJFCTNS-RFSNLKLESA-N
XLogP3.76
TPSA121.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.76
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 tert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]carbamate;(2S)-1-nitro-4-phenylbutan-2-ol?
The IUPAC name of tert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]carbamate;(2S)-1-nitro-4-phenylbutan-2-ol (CID 162094263) is tert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]carbamate;(2S)-1-nitro-4-phenylbutan-2-ol.
What is the SMILES notation for tert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]carbamate;(2S)-1-nitro-4-phenylbutan-2-ol?
The canonical SMILES for tert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]carbamate;(2S)-1-nitro-4-phenylbutan-2-ol is CC(C)(C)OC(=O)NC[C@@H](O)CCc1ccccc1.O=[N+]([O-])C[C@@H](O)CCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]carbamate;(2S)-1-nitro-4-phenylbutan-2-ol?
The InChIKey is ZEALBUHXJFCTNS-RFSNLKLESA-N. The full InChI is InChI=1S/C15H23NO3.C10H13NO3/c1-15(2,3)19-14(18)16-11-13(17)10-9-12-7-5-4-6-8-12;12-10(8-11(13)14)7-6-9-4-2-1-3-5-9/h4-8,13,17H,9-11H2,1-3H3,(H,16,18);1-5,10,12H,6-8H2/t13-;10-/m00/s1.
What are the key properties of tert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]carbamate;(2S)-1-nitro-4-phenylbutan-2-ol?
tert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]carbamate;(2S)-1-nitro-4-phenylbutan-2-ol has a molecular weight of 460.57 g/mol, XLogP of 3.76, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]carbamate;(2S)-1-nitro-4-phenylbutan-2-ol is sourced from PubChem (CID 162094263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).