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

C14H23N3O7 — CID 59178161

IUPAC[(1R,2S)-2-nitrooxy-4-(4-propan-2-ylpiperidine-1-carbonyl)cyclopentyl] nitrate
SMILESCC(C)C1CCN(C(=O)C2C[C@H](O[N+](=O)[O-])[C@H](O[N+](=O)[O-])C2)CC1
InChIInChI=1S/C14H23N3O7/c1-9(2)10-3-5-15(6-4-10)14(18)11-7-12(23-16(19)20)13(8-11)24-17(21)22/h9-13H,3-8H2,1-2H3/t11?,12-,13+
InChIKeyKKWIIKLZXNOUTA-YHWZYXNKSA-N
MW345.35 g/mol
LogP1.44
Rot. Bonds6

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

[(1R,2S)-2-nitrooxy-4-(4-propan-2-ylpiperidine-1-carbonyl)cyclopentyl] nitrate (PubChem CID 59178161) has the molecular formula C14H23N3O7 and a molecular weight of 345.35 g/mol. Its IUPAC name is [(1R,2S)-2-nitrooxy-4-(4-propan-2-ylpiperidine-1-carbonyl)cyclopentyl] nitrate.

Molecular Properties

Compound Name[(1R,2S)-2-nitrooxy-4-(4-propan-2-ylpiperidine-1-carbonyl)cyclopentyl] nitrate
PubChem CID59178161
Molecular FormulaC14H23N3O7
Molecular Weight345.35 g/mol
Exact Mass345.15
IUPAC Name[(1R,2S)-2-nitrooxy-4-(4-propan-2-ylpiperidine-1-carbonyl)cyclopentyl] nitrate
SMILESCC(C)C1CCN(C(=O)C2C[C@H](O[N+](=O)[O-])[C@H](O[N+](=O)[O-])C2)CC1
InChIInChI=1S/C14H23N3O7/c1-9(2)10-3-5-15(6-4-10)14(18)11-7-12(23-16(19)20)13(8-11)24-17(21)22/h9-13H,3-8H2,1-2H3/t11?,12-,13+
InChIKeyKKWIIKLZXNOUTA-YHWZYXNKSA-N
XLogP1.44
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 51.44
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,2R)-2-nitrooxy-4-propan-2-ylcyclopentyl] nitrate
CID 88572064
cycloheptyl-(4-propan-2-ylpiperidin-1-yl)methanone
CID 155764605
piperidin-4-yl-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103797757
3-(4-propan-2-ylpiperidine-1-carbonyl)cyclobutan-1-one
CID 118086789
2-bicyclo[1.1.1]pentanyl-(4-propan-2-ylpiperidin-1-yl)methanone
CID 118902075
[1-(oxane-4-carbonyl)piperidin-4-yl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 155764611
1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 12791779
(3-propan-2-ylpyrrolidin-1-yl)-pyrrolidin-3-ylmethanone
CID 115740808
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(4-propan-2-ylcyclohexyl)methanone
CID 110023300
ethane;(3-methyl-3-azaspiro[5.5]undecan-9-yl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 169258026
ethane;methyl 4-propan-2-ylpiperidine-1-carboxylate
CID 143709693
(1-propan-2-ylpiperidin-4-yl)-[(3S)-3-propan-2-ylpyrrolidin-1-yl]methanone
CID 168752483

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-nitrooxy-4-(4-propan-2-ylpiperidine-1-carbonyl)cyclopentyl] nitrate?
The IUPAC name of [(1R,2S)-2-nitrooxy-4-(4-propan-2-ylpiperidine-1-carbonyl)cyclopentyl] nitrate (CID 59178161) is [(1R,2S)-2-nitrooxy-4-(4-propan-2-ylpiperidine-1-carbonyl)cyclopentyl] nitrate.
What is the SMILES notation for [(1R,2S)-2-nitrooxy-4-(4-propan-2-ylpiperidine-1-carbonyl)cyclopentyl] nitrate?
The canonical SMILES for [(1R,2S)-2-nitrooxy-4-(4-propan-2-ylpiperidine-1-carbonyl)cyclopentyl] nitrate is CC(C)C1CCN(C(=O)C2C[C@H](O[N+](=O)[O-])[C@H](O[N+](=O)[O-])C2)CC1.
What is the InChIKey of [(1R,2S)-2-nitrooxy-4-(4-propan-2-ylpiperidine-1-carbonyl)cyclopentyl] nitrate?
The InChIKey is KKWIIKLZXNOUTA-YHWZYXNKSA-N. The full InChI is InChI=1S/C14H23N3O7/c1-9(2)10-3-5-15(6-4-10)14(18)11-7-12(23-16(19)20)13(8-11)24-17(21)22/h9-13H,3-8H2,1-2H3/t11?,12-,13+.
What are the key properties of [(1R,2S)-2-nitrooxy-4-(4-propan-2-ylpiperidine-1-carbonyl)cyclopentyl] nitrate?
[(1R,2S)-2-nitrooxy-4-(4-propan-2-ylpiperidine-1-carbonyl)cyclopentyl] nitrate has a molecular weight of 345.35 g/mol, XLogP of 1.44, 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-(4-propan-2-ylpiperidine-1-carbonyl)cyclopentyl] nitrate is sourced from PubChem (CID 59178161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).