[(1R,2S)-2-nitrooxy-4-[(2R)-2-propan-2-ylpyrrolidine-1-carbonyl]cyclopentyl] nitrate

C13H21N3O7 — CID 59178167

IUPAC[(1R,2S)-2-nitrooxy-4-[(2R)-2-propan-2-ylpyrrolidine-1-carbonyl]cyclopentyl] nitrate
SMILESCC(C)[C@H]1CCCN1C(=O)C1C[C@H](O[N+](=O)[O-])[C@H](O[N+](=O)[O-])C1
InChIInChI=1S/C13H21N3O7/c1-8(2)10-4-3-5-14(10)13(17)9-6-11(22-15(18)19)12(7-9)23-16(20)21/h8-12H,3-7H2,1-2H3/t9?,10-,11-,12+/m1/s1
InChIKeyQIYGLWPHBPSOOR-RDFFEMEHSA-N
MW331.33 g/mol
LogP1.20
Rot. Bonds6

About [(1R,2S)-2-nitrooxy-4-[(2R)-2-propan-2-ylpyrrolidine-1-carbonyl]cyclopentyl] nitrate

[(1R,2S)-2-nitrooxy-4-[(2R)-2-propan-2-ylpyrrolidine-1-carbonyl]cyclopentyl] nitrate (PubChem CID 59178167) has the molecular formula C13H21N3O7 and a molecular weight of 331.33 g/mol. Its IUPAC name is [(1R,2S)-2-nitrooxy-4-[(2R)-2-propan-2-ylpyrrolidine-1-carbonyl]cyclopentyl] nitrate.

Molecular Properties

Compound Name[(1R,2S)-2-nitrooxy-4-[(2R)-2-propan-2-ylpyrrolidine-1-carbonyl]cyclopentyl] nitrate
PubChem CID59178167
Molecular FormulaC13H21N3O7
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Name[(1R,2S)-2-nitrooxy-4-[(2R)-2-propan-2-ylpyrrolidine-1-carbonyl]cyclopentyl] nitrate
SMILESCC(C)[C@H]1CCCN1C(=O)C1C[C@H](O[N+](=O)[O-])[C@H](O[N+](=O)[O-])C1
InChIInChI=1S/C13H21N3O7/c1-8(2)10-4-3-5-14(10)13(17)9-6-11(22-15(18)19)12(7-9)23-16(20)21/h8-12H,3-7H2,1-2H3/t9?,10-,11-,12+/m1/s1
InChIKeyQIYGLWPHBPSOOR-RDFFEMEHSA-N
XLogP1.20
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[(1R,2S)-2-nitrooxy-4-(4-propan-2-ylpiperidine-1-carbonyl)cyclopentyl] nitrate
CID 59178161
(9-amino-3-bicyclo[3.3.1]nonanyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120987548
piperidin-4-yl-(2-propan-2-ylpiperidin-1-yl)methanone;hydrochloride
CID 119326458
N,N-dimethyl-2-propan-2-ylpyrrolidine-1-carboxamide
CID 115593303
ethane;1-(2-propan-2-ylpiperidin-1-yl)propan-1-one
CID 142558252
(2R)-1-(2-propan-2-ylpyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 79014107
3-amino-1-[(2S)-2-propan-2-ylpyrrolidin-1-yl]propan-1-one
CID 124508505
[(2R)-piperidin-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 104914149
2,2-dimethyl-1-[2-[2-(2-propan-2-ylpyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]propan-1-one
CID 177047890
(4R)-1-(2-phenylethyl)-4-[(2S)-2-propan-2-ylpyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 97013354
(4R)-1-(2-phenylethyl)-4-[(2R)-2-propan-2-ylpyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 97013355
(4,5-dimethyl-2-nitrophenyl)-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone
CID 59062464

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-nitrooxy-4-[(2R)-2-propan-2-ylpyrrolidine-1-carbonyl]cyclopentyl] nitrate?
The IUPAC name of [(1R,2S)-2-nitrooxy-4-[(2R)-2-propan-2-ylpyrrolidine-1-carbonyl]cyclopentyl] nitrate (CID 59178167) is [(1R,2S)-2-nitrooxy-4-[(2R)-2-propan-2-ylpyrrolidine-1-carbonyl]cyclopentyl] nitrate.
What is the SMILES notation for [(1R,2S)-2-nitrooxy-4-[(2R)-2-propan-2-ylpyrrolidine-1-carbonyl]cyclopentyl] nitrate?
The canonical SMILES for [(1R,2S)-2-nitrooxy-4-[(2R)-2-propan-2-ylpyrrolidine-1-carbonyl]cyclopentyl] nitrate is CC(C)[C@H]1CCCN1C(=O)C1C[C@H](O[N+](=O)[O-])[C@H](O[N+](=O)[O-])C1.
What is the InChIKey of [(1R,2S)-2-nitrooxy-4-[(2R)-2-propan-2-ylpyrrolidine-1-carbonyl]cyclopentyl] nitrate?
The InChIKey is QIYGLWPHBPSOOR-RDFFEMEHSA-N. The full InChI is InChI=1S/C13H21N3O7/c1-8(2)10-4-3-5-14(10)13(17)9-6-11(22-15(18)19)12(7-9)23-16(20)21/h8-12H,3-7H2,1-2H3/t9?,10-,11-,12+/m1/s1.
What are the key properties of [(1R,2S)-2-nitrooxy-4-[(2R)-2-propan-2-ylpyrrolidine-1-carbonyl]cyclopentyl] nitrate?
[(1R,2S)-2-nitrooxy-4-[(2R)-2-propan-2-ylpyrrolidine-1-carbonyl]cyclopentyl] nitrate has a molecular weight of 331.33 g/mol, XLogP of 1.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-nitrooxy-4-[(2R)-2-propan-2-ylpyrrolidine-1-carbonyl]cyclopentyl] nitrate is sourced from PubChem (CID 59178167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).