[(1R,2R,4S)-4-carbamoyl-2-methoxycyclopentyl] nitrate

C7H12N2O5 — CID 67399133

IUPAC[(1R,2R,4S)-4-carbamoyl-2-methoxycyclopentyl] nitrate
SMILESCO[C@@H]1C[C@H](C(N)=O)C[C@H]1O[N+](=O)[O-]
InChIInChI=1S/C7H12N2O5/c1-13-5-2-4(7(8)10)3-6(5)14-9(11)12/h4-6H,2-3H2,1H3,(H2,8,10)/t4-,5+,6+/m0/s1
InChIKeyUKFLULOKRWPLSR-KVQBGUIXSA-N
MW204.18 g/mol
LogP-0.53
Rot. Bonds4

About [(1R,2R,4S)-4-carbamoyl-2-methoxycyclopentyl] nitrate

[(1R,2R,4S)-4-carbamoyl-2-methoxycyclopentyl] nitrate (PubChem CID 67399133) has the molecular formula C7H12N2O5 and a molecular weight of 204.18 g/mol. Its IUPAC name is [(1R,2R,4S)-4-carbamoyl-2-methoxycyclopentyl] nitrate.

Molecular Properties

Compound Name[(1R,2R,4S)-4-carbamoyl-2-methoxycyclopentyl] nitrate
PubChem CID67399133
Molecular FormulaC7H12N2O5
Molecular Weight204.18 g/mol
Exact Mass204.07
IUPAC Name[(1R,2R,4S)-4-carbamoyl-2-methoxycyclopentyl] nitrate
SMILESCO[C@@H]1C[C@H](C(N)=O)C[C@H]1O[N+](=O)[O-]
InChIInChI=1S/C7H12N2O5/c1-13-5-2-4(7(8)10)3-6(5)14-9(11)12/h4-6H,2-3H2,1H3,(H2,8,10)/t4-,5+,6+/m0/s1
InChIKeyUKFLULOKRWPLSR-KVQBGUIXSA-N
XLogP-0.53
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-0.53
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

(1R,3S,4R)-3-methoxy-4-nitrooxycyclopentane-1-carboxylic acid
CID 46220104
methyl (1S,3R,4R)-3-methoxy-4-nitrooxycyclohexane-1-carboxylate
CID 46220209
(4-methyl-2-nitrooxycyclopentyl) nitrate
CID 143811821
[(1R,2R)-2-nitrooxy-4-propan-2-ylcyclopentyl] nitrate
CID 88572064
(1S,3R,4R)-3-ethoxy-4-nitrooxycyclopentane-1-carboxylic acid
CID 67396492
3-methoxy-1-methyl-4-nitrooxycyclopentane-1-carboxylic acid
CID 67396924
[(1R,2S)-2-nitrooxy-4-(4-propan-2-ylpiperidine-1-carbonyl)cyclopentyl] nitrate
CID 59178161
3-hydroxy-4-propan-2-yloxycyclopentane-1-carboxamide
CID 175988294
(3-carbamoyl-2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl) nitrate
CID 10220848
[(1S,2S,4S,5S)-2,4-dihydroxy-5-nitrooxycyclohexyl] nitrate
CID 46888472
methyl 5-carbamoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
CID 166848927
[(1R,2S)-2-nitrooxy-4-[(2R)-2-propan-2-ylpyrrolidine-1-carbonyl]cyclopentyl] nitrate
CID 59178167

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-4-carbamoyl-2-methoxycyclopentyl] nitrate?
The IUPAC name of [(1R,2R,4S)-4-carbamoyl-2-methoxycyclopentyl] nitrate (CID 67399133) is [(1R,2R,4S)-4-carbamoyl-2-methoxycyclopentyl] nitrate.
What is the SMILES notation for [(1R,2R,4S)-4-carbamoyl-2-methoxycyclopentyl] nitrate?
The canonical SMILES for [(1R,2R,4S)-4-carbamoyl-2-methoxycyclopentyl] nitrate is CO[C@@H]1C[C@H](C(N)=O)C[C@H]1O[N+](=O)[O-].
What is the InChIKey of [(1R,2R,4S)-4-carbamoyl-2-methoxycyclopentyl] nitrate?
The InChIKey is UKFLULOKRWPLSR-KVQBGUIXSA-N. The full InChI is InChI=1S/C7H12N2O5/c1-13-5-2-4(7(8)10)3-6(5)14-9(11)12/h4-6H,2-3H2,1H3,(H2,8,10)/t4-,5+,6+/m0/s1.
What are the key properties of [(1R,2R,4S)-4-carbamoyl-2-methoxycyclopentyl] nitrate?
[(1R,2R,4S)-4-carbamoyl-2-methoxycyclopentyl] nitrate has a molecular weight of 204.18 g/mol, XLogP of -0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-4-carbamoyl-2-methoxycyclopentyl] nitrate is sourced from PubChem (CID 67399133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).