cis-(1S,2R)-2-nitro-N-[3-(oxan-4-ylmethoxy)propyl]cyclopropane-1-carboxamide

C13H22N2O5 — CID 95635226

IUPACcis-(1S,2R)-2-nitro-N-[3-(oxan-4-ylmethoxy)propyl]cyclopropane-1-carboxamide
SMILESO=C(NCCCOCC1CCOCC1)[C@H]1C[C@H]1[N+](=O)[O-]
InChIInChI=1S/C13H22N2O5/c16-13(11-8-12(11)15(17)18)14-4-1-5-20-9-10-2-6-19-7-3-10/h10-12H,1-9H2,(H,14,16)/t11-,12+/m0/s1
InChIKeyBJYVUWVRYDWEOP-NWDGAFQWSA-N
MW286.33 g/mol
LogP0.60
Rot. Bonds8

About cis-(1S,2R)-2-nitro-N-[3-(oxan-4-ylmethoxy)propyl]cyclopropane-1-carboxamide

cis-(1S,2R)-2-nitro-N-[3-(oxan-4-ylmethoxy)propyl]cyclopropane-1-carboxamide (PubChem CID 95635226) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is cis-(1S,2R)-2-nitro-N-[3-(oxan-4-ylmethoxy)propyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-nitro-N-[3-(oxan-4-ylmethoxy)propyl]cyclopropane-1-carboxamide
PubChem CID95635226
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Namecis-(1S,2R)-2-nitro-N-[3-(oxan-4-ylmethoxy)propyl]cyclopropane-1-carboxamide
SMILESO=C(NCCCOCC1CCOCC1)[C@H]1C[C@H]1[N+](=O)[O-]
InChIInChI=1S/C13H22N2O5/c16-13(11-8-12(11)15(17)18)14-4-1-5-20-9-10-2-6-19-7-3-10/h10-12H,1-9H2,(H,14,16)/t11-,12+/m0/s1
InChIKeyBJYVUWVRYDWEOP-NWDGAFQWSA-N
XLogP0.60
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-(oxan-4-ylmethoxy)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673829
3-amino-N-[3-(oxan-4-ylmethoxy)propyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119799999
1-amino-N-[3-(oxan-4-ylmethoxy)propyl]cyclopentane-1-carboxamide;hydrochloride
CID 119332937
1-amino-N-[3-(oxan-4-ylmethoxy)propyl]cyclohexane-1-carboxamide;hydrochloride
CID 119332945
trans-(1S,2S)-N-[3-[3-(cyclopropylmethoxy)propylamino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 94166299
4-[3-(oxan-4-ylmethoxy)propylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122023417
2-(2-methylprop-2-enyl)-1-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644014
methyl 3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanoate
CID 111644126
N-[3-(oxan-4-ylmethoxy)propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
CID 71989895
N-[3-(cyclopropylmethoxy)propyl]-5-nitrofuran-2-carboxamide
CID 47117300
2-methyl-1-(4-morpholin-4-ylbutyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644896
1-(cyclooctylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642760

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-nitro-N-[3-(oxan-4-ylmethoxy)propyl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-nitro-N-[3-(oxan-4-ylmethoxy)propyl]cyclopropane-1-carboxamide (CID 95635226) is cis-(1S,2R)-2-nitro-N-[3-(oxan-4-ylmethoxy)propyl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-nitro-N-[3-(oxan-4-ylmethoxy)propyl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-nitro-N-[3-(oxan-4-ylmethoxy)propyl]cyclopropane-1-carboxamide is O=C(NCCCOCC1CCOCC1)[C@H]1C[C@H]1[N+](=O)[O-].
What is the InChIKey of cis-(1S,2R)-2-nitro-N-[3-(oxan-4-ylmethoxy)propyl]cyclopropane-1-carboxamide?
The InChIKey is BJYVUWVRYDWEOP-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H22N2O5/c16-13(11-8-12(11)15(17)18)14-4-1-5-20-9-10-2-6-19-7-3-10/h10-12H,1-9H2,(H,14,16)/t11-,12+/m0/s1.
What are the key properties of cis-(1S,2R)-2-nitro-N-[3-(oxan-4-ylmethoxy)propyl]cyclopropane-1-carboxamide?
cis-(1S,2R)-2-nitro-N-[3-(oxan-4-ylmethoxy)propyl]cyclopropane-1-carboxamide has a molecular weight of 286.33 g/mol, XLogP of 0.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-nitro-N-[3-(oxan-4-ylmethoxy)propyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 95635226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).