(2S)-1-(4-nitrophenoxy)-3-pyrrolidin-1-ylpropan-2-ol

C13H18N2O4 — CID 1122027

IUPAC(2S)-1-(4-nitrophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
SMILESO=[N+]([O-])c1ccc(OC[C@@H](O)CN2CCCC2)cc1
InChIInChI=1S/C13H18N2O4/c16-12(9-14-7-1-2-8-14)10-19-13-5-3-11(4-6-13)15(17)18/h3-6,12,16H,1-2,7-10H2/t12-/m0/s1
InChIKeyNOSFWVXSNGKPRN-LBPRGKRZSA-N
MW266.30 g/mol
LogP1.43
Rot. Bonds6

About (2S)-1-(4-nitrophenoxy)-3-pyrrolidin-1-ylpropan-2-ol

(2S)-1-(4-nitrophenoxy)-3-pyrrolidin-1-ylpropan-2-ol (PubChem CID 1122027) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2S)-1-(4-nitrophenoxy)-3-pyrrolidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-nitrophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
PubChem CID1122027
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name(2S)-1-(4-nitrophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
SMILESO=[N+]([O-])c1ccc(OC[C@@H](O)CN2CCCC2)cc1
InChIInChI=1S/C13H18N2O4/c16-12(9-14-7-1-2-8-14)10-19-13-5-3-11(4-6-13)15(17)18/h3-6,12,16H,1-2,7-10H2/t12-/m0/s1
InChIKeyNOSFWVXSNGKPRN-LBPRGKRZSA-N
XLogP1.43
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 9103497
ethyl 1-[2-hydroxy-3-(4-nitrophenoxy)propyl]piperidine-4-carboxylate
CID 3409235
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenoxy)propan-2-ol
CID 3731246
1-(4-nitrophenoxy)-3-[4-(3-phenylpropyl)piperazin-1-yl]propan-2-ol
CID 3856079
1-[4-(2,4-difluorophenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol
CID 3865477
1-(4-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3145443
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol
CID 2920022
1-(4-bromophenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 53352692
1-(4-aminophenoxy)-3-(azocan-1-yl)propan-2-ol
CID 43364549
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol;dihydrochloride
CID 2920021
1-[4-(2,3-dimethoxyphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol
CID 139928879
(2R)-1-amino-3-(4-nitrophenoxy)propan-2-ol
CID 30078485

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-nitrophenoxy)-3-pyrrolidin-1-ylpropan-2-ol?
The IUPAC name of (2S)-1-(4-nitrophenoxy)-3-pyrrolidin-1-ylpropan-2-ol (CID 1122027) is (2S)-1-(4-nitrophenoxy)-3-pyrrolidin-1-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-(4-nitrophenoxy)-3-pyrrolidin-1-ylpropan-2-ol?
The canonical SMILES for (2S)-1-(4-nitrophenoxy)-3-pyrrolidin-1-ylpropan-2-ol is O=[N+]([O-])c1ccc(OC[C@@H](O)CN2CCCC2)cc1.
What is the InChIKey of (2S)-1-(4-nitrophenoxy)-3-pyrrolidin-1-ylpropan-2-ol?
The InChIKey is NOSFWVXSNGKPRN-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18N2O4/c16-12(9-14-7-1-2-8-14)10-19-13-5-3-11(4-6-13)15(17)18/h3-6,12,16H,1-2,7-10H2/t12-/m0/s1.
What are the key properties of (2S)-1-(4-nitrophenoxy)-3-pyrrolidin-1-ylpropan-2-ol?
(2S)-1-(4-nitrophenoxy)-3-pyrrolidin-1-ylpropan-2-ol has a molecular weight of 266.30 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-nitrophenoxy)-3-pyrrolidin-1-ylpropan-2-ol is sourced from PubChem (CID 1122027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).