1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(2-nitrophenoxy)propan-2-ol

C16H22N2O4 — CID 86788247

IUPAC1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(2-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1ccccc1OCC(O)CN1CC2CCCC2C1
InChIInChI=1S/C16H22N2O4/c19-14(10-17-8-12-4-3-5-13(12)9-17)11-22-16-7-2-1-6-15(16)18(20)21/h1-2,6-7,12-14,19H,3-5,8-11H2
InChIKeyMITCFIKAIDGRPS-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.07
Rot. Bonds6

About 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(2-nitrophenoxy)propan-2-ol

1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(2-nitrophenoxy)propan-2-ol (PubChem CID 86788247) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(2-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(2-nitrophenoxy)propan-2-ol
PubChem CID86788247
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(2-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1ccccc1OCC(O)CN1CC2CCCC2C1
InChIInChI=1S/C16H22N2O4/c19-14(10-17-8-12-4-3-5-13(12)9-17)11-22-16-7-2-1-6-15(16)18(20)21/h1-2,6-7,12-14,19H,3-5,8-11H2
InChIKeyMITCFIKAIDGRPS-UHFFFAOYSA-N
XLogP2.07
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.07
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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(2-nitrophenoxy)propan-2-ol
CID 92945969
(2R)-1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(2-nitrophenoxy)propan-2-ol
CID 97350909
(2R)-1-(cyclopentylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 1266890
1-(cyclopentylamino)-3-(2-nitrophenoxy)propan-2-ol;hydrochloride
CID 2969198
ethyl 4-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate
CID 7058825
1-[4-(1H-indol-3-yl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-2-ol;hydrochloride
CID 70491898
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 4877000
1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 14689265
(5R)-3-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]-5-prop-2-ynylimidazolidine-2,4-dione
CID 100714016
1-naphthalen-1-yloxy-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 46798078
1-(2-nitrophenoxy)-3-(3-phenylpyrazol-1-yl)propan-2-ol
CID 141127289
(2S)-1-azido-3-(2-nitrophenoxy)propan-2-ol
CID 167439307

Frequently Asked Questions

What is the IUPAC name of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(2-nitrophenoxy)propan-2-ol?
The IUPAC name of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(2-nitrophenoxy)propan-2-ol (CID 86788247) is 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(2-nitrophenoxy)propan-2-ol.
What is the SMILES notation for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(2-nitrophenoxy)propan-2-ol?
The canonical SMILES for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(2-nitrophenoxy)propan-2-ol is O=[N+]([O-])c1ccccc1OCC(O)CN1CC2CCCC2C1.
What is the InChIKey of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(2-nitrophenoxy)propan-2-ol?
The InChIKey is MITCFIKAIDGRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c19-14(10-17-8-12-4-3-5-13(12)9-17)11-22-16-7-2-1-6-15(16)18(20)21/h1-2,6-7,12-14,19H,3-5,8-11H2.
What are the key properties of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(2-nitrophenoxy)propan-2-ol?
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(2-nitrophenoxy)propan-2-ol has a molecular weight of 306.36 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(2-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 86788247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).