(2S)-2-(4-nitrophenoxy)-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]propan-1-one

C18H23N3O6 — CID 29092174

IUPAC(2S)-2-(4-nitrophenoxy)-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]propan-1-one
SMILESC[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(C(=O)[C@@H]2CCCO2)CC1
InChIInChI=1S/C18H23N3O6/c1-13(27-15-6-4-14(5-7-15)21(24)25)17(22)19-8-10-20(11-9-19)18(23)16-3-2-12-26-16/h4-7,13,16H,2-3,8-12H2,1H3/t13-,16-/m0/s1
InChIKeyOSTPBUZBUGIJKP-BBRMVZONSA-N
MW377.40 g/mol
LogP1.21
Rot. Bonds5

About (2S)-2-(4-nitrophenoxy)-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]propan-1-one

(2S)-2-(4-nitrophenoxy)-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]propan-1-one (PubChem CID 29092174) has the molecular formula C18H23N3O6 and a molecular weight of 377.40 g/mol. Its IUPAC name is (2S)-2-(4-nitrophenoxy)-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-nitrophenoxy)-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]propan-1-one
PubChem CID29092174
Molecular FormulaC18H23N3O6
Molecular Weight377.40 g/mol
Exact Mass377.16
IUPAC Name(2S)-2-(4-nitrophenoxy)-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]propan-1-one
SMILESC[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(C(=O)[C@@H]2CCCO2)CC1
InChIInChI=1S/C18H23N3O6/c1-13(27-15-6-4-14(5-7-15)21(24)25)17(22)19-8-10-20(11-9-19)18(23)16-3-2-12-26-16/h4-7,13,16H,2-3,8-12H2,1H3/t13-,16-/m0/s1
InChIKeyOSTPBUZBUGIJKP-BBRMVZONSA-N
XLogP1.21
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.21
H-Bond Donors ≤ 50
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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Related Compounds

[4-(4-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 2861887
2-(4-nitrophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2970972
ethyl 1-[2-(4-nitrophenoxy)propanoyl]piperidine-4-carboxylate
CID 17230843
5-nitro-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzonitrile
CID 7761304
3-[4-[2-(4-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile
CID 54788015
(2S)-2-(4-nitrophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 7354724
(2S)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)propan-1-one
CID 42561110
[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95317819
(2S)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenoxypropan-1-one
CID 8924304
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108534677
(4aR,8aS)-1-[(2S)-2-(4-nitrophenoxy)propanoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
CID 51852789
[4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 8933055

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-nitrophenoxy)-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(4-nitrophenoxy)-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]propan-1-one (CID 29092174) is (2S)-2-(4-nitrophenoxy)-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(4-nitrophenoxy)-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(4-nitrophenoxy)-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]propan-1-one is C[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(C(=O)[C@@H]2CCCO2)CC1.
What is the InChIKey of (2S)-2-(4-nitrophenoxy)-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]propan-1-one?
The InChIKey is OSTPBUZBUGIJKP-BBRMVZONSA-N. The full InChI is InChI=1S/C18H23N3O6/c1-13(27-15-6-4-14(5-7-15)21(24)25)17(22)19-8-10-20(11-9-19)18(23)16-3-2-12-26-16/h4-7,13,16H,2-3,8-12H2,1H3/t13-,16-/m0/s1.
What are the key properties of (2S)-2-(4-nitrophenoxy)-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]propan-1-one?
(2S)-2-(4-nitrophenoxy)-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]propan-1-one has a molecular weight of 377.40 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-nitrophenoxy)-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 29092174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).