(2R,3S)-3-(dibenzylamino)-1-nitrobutan-2-ol

C18H22N2O3 — CID 11964376

IUPAC(2R,3S)-3-(dibenzylamino)-1-nitrobutan-2-ol
SMILESC[C@@H]([C@H](O)C[N+](=O)[O-])N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H22N2O3/c1-15(18(21)14-20(22)23)19(12-16-8-4-2-5-9-16)13-17-10-6-3-7-11-17/h2-11,15,18,21H,12-14H2,1H3/t15-,18+/m0/s1
InChIKeyPZNDSVASOOSHFP-MAUKXSAKSA-N
MW314.38 g/mol
LogP2.71
Rot. Bonds8

About (2R,3S)-3-(dibenzylamino)-1-nitrobutan-2-ol

(2R,3S)-3-(dibenzylamino)-1-nitrobutan-2-ol (PubChem CID 11964376) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is (2R,3S)-3-(dibenzylamino)-1-nitrobutan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-(dibenzylamino)-1-nitrobutan-2-ol
PubChem CID11964376
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name(2R,3S)-3-(dibenzylamino)-1-nitrobutan-2-ol
SMILESC[C@@H]([C@H](O)C[N+](=O)[O-])N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H22N2O3/c1-15(18(21)14-20(22)23)19(12-16-8-4-2-5-9-16)13-17-10-6-3-7-11-17/h2-11,15,18,21H,12-14H2,1H3/t15-,18+/m0/s1
InChIKeyPZNDSVASOOSHFP-MAUKXSAKSA-N
XLogP2.71
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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CID 135005966
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CID 101125949
(2S)-3-(dibenzylamino)-2-hydroxybutanoic acid
CID 118253863
(2R,3R)-1-nitro-3-phenylbutan-2-ol
CID 102161516
(2S,3S)-1-(benzylamino)-3-(dibenzylamino)butan-2-ol
CID 11337812
(1S,2S)-2-(dibenzylamino)-1-phenylpropan-1-ol
CID 11484349
(2R,3S)-3-amino-1-nitro-4-phenylbutan-2-ol;hydrochloride
CID 71519985
2-[benzyl-(3-methyl-4-nitrobutyl)amino]ethanol
CID 11673392
tert-butyl (4S)-5-(dibenzylamino)-4-hydroxyhexanoate
CID 22868419
tert-butyl (4S,5S)-5-(dibenzylamino)-4-hydroxyhexanoate
CID 10959952
(2R)-2-(dibenzylamino)propanoic acid
CID 10754456
(2S,3S,5R)-2-(dibenzylamino)octadecane-3,5-diol
CID 102452304

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(dibenzylamino)-1-nitrobutan-2-ol?
The IUPAC name of (2R,3S)-3-(dibenzylamino)-1-nitrobutan-2-ol (CID 11964376) is (2R,3S)-3-(dibenzylamino)-1-nitrobutan-2-ol.
What is the SMILES notation for (2R,3S)-3-(dibenzylamino)-1-nitrobutan-2-ol?
The canonical SMILES for (2R,3S)-3-(dibenzylamino)-1-nitrobutan-2-ol is C[C@@H]([C@H](O)C[N+](=O)[O-])N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2R,3S)-3-(dibenzylamino)-1-nitrobutan-2-ol?
The InChIKey is PZNDSVASOOSHFP-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-15(18(21)14-20(22)23)19(12-16-8-4-2-5-9-16)13-17-10-6-3-7-11-17/h2-11,15,18,21H,12-14H2,1H3/t15-,18+/m0/s1.
What are the key properties of (2R,3S)-3-(dibenzylamino)-1-nitrobutan-2-ol?
(2R,3S)-3-(dibenzylamino)-1-nitrobutan-2-ol has a molecular weight of 314.38 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(dibenzylamino)-1-nitrobutan-2-ol is sourced from PubChem (CID 11964376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).