[(1S,3R)-3-ethoxy-2,2-dimethyl-1-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]cyclobutyl]methanol

C21H34N2O2 — CID 100614718

IUPAC[(1S,3R)-3-ethoxy-2,2-dimethyl-1-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]cyclobutyl]methanol
SMILESCCO[C@@H]1C[C@](CO)(N[C@@H]2CCN([C@H](C)c3ccccc3)C2)C1(C)C
InChIInChI=1S/C21H34N2O2/c1-5-25-19-13-21(15-24,20(19,3)4)22-18-11-12-23(14-18)16(2)17-9-7-6-8-10-17/h6-10,16,18-19,22,24H,5,11-15H2,1-4H3/t16-,18-,19-,21-/m1/s1
InChIKeyHQXJGRMJUBDNLS-XLBJILASSA-N
MW346.51 g/mol
LogP2.98
Rot. Bonds7

About [(1S,3R)-3-ethoxy-2,2-dimethyl-1-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]cyclobutyl]methanol

[(1S,3R)-3-ethoxy-2,2-dimethyl-1-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]cyclobutyl]methanol (PubChem CID 100614718) has the molecular formula C21H34N2O2 and a molecular weight of 346.51 g/mol. Its IUPAC name is [(1S,3R)-3-ethoxy-2,2-dimethyl-1-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]cyclobutyl]methanol.

Molecular Properties

Compound Name[(1S,3R)-3-ethoxy-2,2-dimethyl-1-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]cyclobutyl]methanol
PubChem CID100614718
Molecular FormulaC21H34N2O2
Molecular Weight346.51 g/mol
Exact Mass346.26
IUPAC Name[(1S,3R)-3-ethoxy-2,2-dimethyl-1-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]cyclobutyl]methanol
SMILESCCO[C@@H]1C[C@](CO)(N[C@@H]2CCN([C@H](C)c3ccccc3)C2)C1(C)C
InChIInChI=1S/C21H34N2O2/c1-5-25-19-13-21(15-24,20(19,3)4)22-18-11-12-23(14-18)16(2)17-9-7-6-8-10-17/h6-10,16,18-19,22,24H,5,11-15H2,1-4H3/t16-,18-,19-,21-/m1/s1
InChIKeyHQXJGRMJUBDNLS-XLBJILASSA-N
XLogP2.98
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(1S,3R)-3-ethoxy-2,2-dimethyl-1-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]cyclobutyl]methanol with MolForge

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Related Compounds

(3R)-N-ethyl-1-[(1R)-1-phenylethyl]pyrrolidin-3-amine
CID 98177963
N-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]propanamide
CID 98726634
2-methyl-N-[1-(1-phenylethyl)pyrrolidin-3-yl]propanamide
CID 47070507
2-methyl-N-[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]propanamide
CID 94197653
2-[[1-(1-phenylethyl)pyrrolidin-3-yl]amino]pentanoic acid
CID 122039894
N-[(1S,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]pyridine-2-carboxamide
CID 99826637
1-cyclopropyl-3-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]thiourea
CID 98760713
(1S)-1-(4-methylphenyl)-2-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]ethanol
CID 98848116
N-[(1S,3R)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]but-2-ynamide
CID 166430899
(3R)-3-chloro-1-[(1R)-1-phenylethyl]piperidine
CID 102227667
3,5-dimethyl-N-[1-(1-phenylethyl)pyrrolidin-3-yl]piperidine-1-carboxamide
CID 60569671
3-acetamido-N-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]propanamide
CID 100840976

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-ethoxy-2,2-dimethyl-1-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]cyclobutyl]methanol?
The IUPAC name of [(1S,3R)-3-ethoxy-2,2-dimethyl-1-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]cyclobutyl]methanol (CID 100614718) is [(1S,3R)-3-ethoxy-2,2-dimethyl-1-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]cyclobutyl]methanol.
What is the SMILES notation for [(1S,3R)-3-ethoxy-2,2-dimethyl-1-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]cyclobutyl]methanol?
The canonical SMILES for [(1S,3R)-3-ethoxy-2,2-dimethyl-1-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]cyclobutyl]methanol is CCO[C@@H]1C[C@](CO)(N[C@@H]2CCN([C@H](C)c3ccccc3)C2)C1(C)C.
What is the InChIKey of [(1S,3R)-3-ethoxy-2,2-dimethyl-1-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]cyclobutyl]methanol?
The InChIKey is HQXJGRMJUBDNLS-XLBJILASSA-N. The full InChI is InChI=1S/C21H34N2O2/c1-5-25-19-13-21(15-24,20(19,3)4)22-18-11-12-23(14-18)16(2)17-9-7-6-8-10-17/h6-10,16,18-19,22,24H,5,11-15H2,1-4H3/t16-,18-,19-,21-/m1/s1.
What are the key properties of [(1S,3R)-3-ethoxy-2,2-dimethyl-1-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]cyclobutyl]methanol?
[(1S,3R)-3-ethoxy-2,2-dimethyl-1-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]cyclobutyl]methanol has a molecular weight of 346.51 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-ethoxy-2,2-dimethyl-1-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]cyclobutyl]methanol is sourced from PubChem (CID 100614718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).