(3S)-N-methyl-N-(2-propan-2-yloxyethyl)-1-[(4S)-2,2,4-trimethyloxan-4-yl]pyrrolidin-3-amine

C18H36N2O2 — CID 139379267

IUPAC(3S)-N-methyl-N-(2-propan-2-yloxyethyl)-1-[(4S)-2,2,4-trimethyloxan-4-yl]pyrrolidin-3-amine
SMILESCC(C)OCCN(C)[C@H]1CCN([C@@]2(C)CCOC(C)(C)C2)C1
InChIInChI=1S/C18H36N2O2/c1-15(2)21-12-10-19(6)16-7-9-20(13-16)18(5)8-11-22-17(3,4)14-18/h15-16H,7-14H2,1-6H3/t16-,18-/m0/s1
InChIKeySMLHRZSMJJNKGY-WMZOPIPTSA-N
MW312.50 g/mol
LogP2.77
Rot. Bonds6

About (3S)-N-methyl-N-(2-propan-2-yloxyethyl)-1-[(4S)-2,2,4-trimethyloxan-4-yl]pyrrolidin-3-amine

(3S)-N-methyl-N-(2-propan-2-yloxyethyl)-1-[(4S)-2,2,4-trimethyloxan-4-yl]pyrrolidin-3-amine (PubChem CID 139379267) has the molecular formula C18H36N2O2 and a molecular weight of 312.50 g/mol. Its IUPAC name is (3S)-N-methyl-N-(2-propan-2-yloxyethyl)-1-[(4S)-2,2,4-trimethyloxan-4-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N-methyl-N-(2-propan-2-yloxyethyl)-1-[(4S)-2,2,4-trimethyloxan-4-yl]pyrrolidin-3-amine
PubChem CID139379267
Molecular FormulaC18H36N2O2
Molecular Weight312.50 g/mol
Exact Mass312.28
IUPAC Name(3S)-N-methyl-N-(2-propan-2-yloxyethyl)-1-[(4S)-2,2,4-trimethyloxan-4-yl]pyrrolidin-3-amine
SMILESCC(C)OCCN(C)[C@H]1CCN([C@@]2(C)CCOC(C)(C)C2)C1
InChIInChI=1S/C18H36N2O2/c1-15(2)21-12-10-19(6)16-7-9-20(13-16)18(5)8-11-22-17(3,4)14-18/h15-16H,7-14H2,1-6H3/t16-,18-/m0/s1
InChIKeySMLHRZSMJJNKGY-WMZOPIPTSA-N
XLogP2.77
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-N-(2-propan-2-yloxyethyl)-1-[(4S)-2,2,4-trimethyloxan-4-yl]pyrrolidin-3-amine?
The IUPAC name of (3S)-N-methyl-N-(2-propan-2-yloxyethyl)-1-[(4S)-2,2,4-trimethyloxan-4-yl]pyrrolidin-3-amine (CID 139379267) is (3S)-N-methyl-N-(2-propan-2-yloxyethyl)-1-[(4S)-2,2,4-trimethyloxan-4-yl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-N-methyl-N-(2-propan-2-yloxyethyl)-1-[(4S)-2,2,4-trimethyloxan-4-yl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-N-methyl-N-(2-propan-2-yloxyethyl)-1-[(4S)-2,2,4-trimethyloxan-4-yl]pyrrolidin-3-amine is CC(C)OCCN(C)[C@H]1CCN([C@@]2(C)CCOC(C)(C)C2)C1.
What is the InChIKey of (3S)-N-methyl-N-(2-propan-2-yloxyethyl)-1-[(4S)-2,2,4-trimethyloxan-4-yl]pyrrolidin-3-amine?
The InChIKey is SMLHRZSMJJNKGY-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H36N2O2/c1-15(2)21-12-10-19(6)16-7-9-20(13-16)18(5)8-11-22-17(3,4)14-18/h15-16H,7-14H2,1-6H3/t16-,18-/m0/s1.
What are the key properties of (3S)-N-methyl-N-(2-propan-2-yloxyethyl)-1-[(4S)-2,2,4-trimethyloxan-4-yl]pyrrolidin-3-amine?
(3S)-N-methyl-N-(2-propan-2-yloxyethyl)-1-[(4S)-2,2,4-trimethyloxan-4-yl]pyrrolidin-3-amine has a molecular weight of 312.50 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-N-(2-propan-2-yloxyethyl)-1-[(4S)-2,2,4-trimethyloxan-4-yl]pyrrolidin-3-amine is sourced from PubChem (CID 139379267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).