(3S)-3-[cyclohexyl-(2-nitrophenoxy)methyl]pyrrolidine

C17H24N2O3 — CID 66890273

IUPAC(3S)-3-[cyclohexyl-(2-nitrophenoxy)methyl]pyrrolidine
SMILESO=[N+]([O-])c1ccccc1OC(C1CCCCC1)[C@H]1CCNC1
InChIInChI=1S/C17H24N2O3/c20-19(21)15-8-4-5-9-16(15)22-17(14-10-11-18-12-14)13-6-2-1-3-7-13/h4-5,8-9,13-14,17-18H,1-3,6-7,10-12H2/t14-,17?/m0/s1
InChIKeyVUHSKRQXXXWVCU-MBIQTGHCSA-N
MW304.39 g/mol
LogP3.53
Rot. Bonds5

About (3S)-3-[cyclohexyl-(2-nitrophenoxy)methyl]pyrrolidine

(3S)-3-[cyclohexyl-(2-nitrophenoxy)methyl]pyrrolidine (PubChem CID 66890273) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is (3S)-3-[cyclohexyl-(2-nitrophenoxy)methyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[cyclohexyl-(2-nitrophenoxy)methyl]pyrrolidine
PubChem CID66890273
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name(3S)-3-[cyclohexyl-(2-nitrophenoxy)methyl]pyrrolidine
SMILESO=[N+]([O-])c1ccccc1OC(C1CCCCC1)[C@H]1CCNC1
InChIInChI=1S/C17H24N2O3/c20-19(21)15-8-4-5-9-16(15)22-17(14-10-11-18-12-14)13-6-2-1-3-7-13/h4-5,8-9,13-14,17-18H,1-3,6-7,10-12H2/t14-,17?/m0/s1
InChIKeyVUHSKRQXXXWVCU-MBIQTGHCSA-N
XLogP3.53
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[cyclohexyl-(2-nitrophenoxy)methyl]pyrrolidine?
The IUPAC name of (3S)-3-[cyclohexyl-(2-nitrophenoxy)methyl]pyrrolidine (CID 66890273) is (3S)-3-[cyclohexyl-(2-nitrophenoxy)methyl]pyrrolidine.
What is the SMILES notation for (3S)-3-[cyclohexyl-(2-nitrophenoxy)methyl]pyrrolidine?
The canonical SMILES for (3S)-3-[cyclohexyl-(2-nitrophenoxy)methyl]pyrrolidine is O=[N+]([O-])c1ccccc1OC(C1CCCCC1)[C@H]1CCNC1.
What is the InChIKey of (3S)-3-[cyclohexyl-(2-nitrophenoxy)methyl]pyrrolidine?
The InChIKey is VUHSKRQXXXWVCU-MBIQTGHCSA-N. The full InChI is InChI=1S/C17H24N2O3/c20-19(21)15-8-4-5-9-16(15)22-17(14-10-11-18-12-14)13-6-2-1-3-7-13/h4-5,8-9,13-14,17-18H,1-3,6-7,10-12H2/t14-,17?/m0/s1.
What are the key properties of (3S)-3-[cyclohexyl-(2-nitrophenoxy)methyl]pyrrolidine?
(3S)-3-[cyclohexyl-(2-nitrophenoxy)methyl]pyrrolidine has a molecular weight of 304.39 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[cyclohexyl-(2-nitrophenoxy)methyl]pyrrolidine is sourced from PubChem (CID 66890273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).