N-[3-[1-[[(4R)-4-fluoropyrrolidin-3-yl]methyl]pyrrolidin-3-yl]butyl]-3-methylbutan-1-amine

C18H36FN3 — CID 174346016

IUPACN-[3-[1-[[(4R)-4-fluoropyrrolidin-3-yl]methyl]pyrrolidin-3-yl]butyl]-3-methylbutan-1-amine
SMILESCC(C)CCNCCC(C)C1CCN(CC2CNC[C@@H]2F)C1
InChIInChI=1S/C18H36FN3/c1-14(2)4-7-20-8-5-15(3)16-6-9-22(12-16)13-17-10-21-11-18(17)19/h14-18,20-21H,4-13H2,1-3H3/t15?,16?,17?,18-/m0/s1
InChIKeyAMNVOSDBBUCPLW-HLYMMOCJSA-N
MW313.51 g/mol
LogP2.53
Rot. Bonds9

About N-[3-[1-[[(4R)-4-fluoropyrrolidin-3-yl]methyl]pyrrolidin-3-yl]butyl]-3-methylbutan-1-amine

N-[3-[1-[[(4R)-4-fluoropyrrolidin-3-yl]methyl]pyrrolidin-3-yl]butyl]-3-methylbutan-1-amine (PubChem CID 174346016) has the molecular formula C18H36FN3 and a molecular weight of 313.51 g/mol. Its IUPAC name is N-[3-[1-[[(4R)-4-fluoropyrrolidin-3-yl]methyl]pyrrolidin-3-yl]butyl]-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[3-[1-[[(4R)-4-fluoropyrrolidin-3-yl]methyl]pyrrolidin-3-yl]butyl]-3-methylbutan-1-amine
PubChem CID174346016
Molecular FormulaC18H36FN3
Molecular Weight313.51 g/mol
Exact Mass313.29
IUPAC NameN-[3-[1-[[(4R)-4-fluoropyrrolidin-3-yl]methyl]pyrrolidin-3-yl]butyl]-3-methylbutan-1-amine
SMILESCC(C)CCNCCC(C)C1CCN(CC2CNC[C@@H]2F)C1
InChIInChI=1S/C18H36FN3/c1-14(2)4-7-20-8-5-15(3)16-6-9-22(12-16)13-17-10-21-11-18(17)19/h14-18,20-21H,4-13H2,1-3H3/t15?,16?,17?,18-/m0/s1
InChIKeyAMNVOSDBBUCPLW-HLYMMOCJSA-N
XLogP2.53
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[(4R)-4-fluoropyrrolidin-3-yl]methyl]pyrrolidin-3-yl]butyl]-3-methylbutan-1-amine?
The IUPAC name of N-[3-[1-[[(4R)-4-fluoropyrrolidin-3-yl]methyl]pyrrolidin-3-yl]butyl]-3-methylbutan-1-amine (CID 174346016) is N-[3-[1-[[(4R)-4-fluoropyrrolidin-3-yl]methyl]pyrrolidin-3-yl]butyl]-3-methylbutan-1-amine.
What is the SMILES notation for N-[3-[1-[[(4R)-4-fluoropyrrolidin-3-yl]methyl]pyrrolidin-3-yl]butyl]-3-methylbutan-1-amine?
The canonical SMILES for N-[3-[1-[[(4R)-4-fluoropyrrolidin-3-yl]methyl]pyrrolidin-3-yl]butyl]-3-methylbutan-1-amine is CC(C)CCNCCC(C)C1CCN(CC2CNC[C@@H]2F)C1.
What is the InChIKey of N-[3-[1-[[(4R)-4-fluoropyrrolidin-3-yl]methyl]pyrrolidin-3-yl]butyl]-3-methylbutan-1-amine?
The InChIKey is AMNVOSDBBUCPLW-HLYMMOCJSA-N. The full InChI is InChI=1S/C18H36FN3/c1-14(2)4-7-20-8-5-15(3)16-6-9-22(12-16)13-17-10-21-11-18(17)19/h14-18,20-21H,4-13H2,1-3H3/t15?,16?,17?,18-/m0/s1.
What are the key properties of N-[3-[1-[[(4R)-4-fluoropyrrolidin-3-yl]methyl]pyrrolidin-3-yl]butyl]-3-methylbutan-1-amine?
N-[3-[1-[[(4R)-4-fluoropyrrolidin-3-yl]methyl]pyrrolidin-3-yl]butyl]-3-methylbutan-1-amine has a molecular weight of 313.51 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[(4R)-4-fluoropyrrolidin-3-yl]methyl]pyrrolidin-3-yl]butyl]-3-methylbutan-1-amine is sourced from PubChem (CID 174346016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).