[(3S)-3-[(1-tert-butylazetidin-3-yl)-methylamino]pyrrolidin-1-yl]-phenylmethanone

C19H29N3O — CID 141333616

IUPAC[(3S)-3-[(1-tert-butylazetidin-3-yl)-methylamino]pyrrolidin-1-yl]-phenylmethanone
SMILESCN(C1CN(C(C)(C)C)C1)[C@H]1CCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C19H29N3O/c1-19(2,3)22-13-17(14-22)20(4)16-10-11-21(12-16)18(23)15-8-6-5-7-9-15/h5-9,16-17H,10-14H2,1-4H3/t16-/m0/s1
InChIKeyYYSMCFIJGMURPL-INIZCTEOSA-N
MW315.46 g/mol
LogP2.32
Rot. Bonds3

About [(3S)-3-[(1-tert-butylazetidin-3-yl)-methylamino]pyrrolidin-1-yl]-phenylmethanone

[(3S)-3-[(1-tert-butylazetidin-3-yl)-methylamino]pyrrolidin-1-yl]-phenylmethanone (PubChem CID 141333616) has the molecular formula C19H29N3O and a molecular weight of 315.46 g/mol. Its IUPAC name is [(3S)-3-[(1-tert-butylazetidin-3-yl)-methylamino]pyrrolidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S)-3-[(1-tert-butylazetidin-3-yl)-methylamino]pyrrolidin-1-yl]-phenylmethanone
PubChem CID141333616
Molecular FormulaC19H29N3O
Molecular Weight315.46 g/mol
Exact Mass315.23
IUPAC Name[(3S)-3-[(1-tert-butylazetidin-3-yl)-methylamino]pyrrolidin-1-yl]-phenylmethanone
SMILESCN(C1CN(C(C)(C)C)C1)[C@H]1CCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C19H29N3O/c1-19(2,3)22-13-17(14-22)20(4)16-10-11-21(12-16)18(23)15-8-6-5-7-9-15/h5-9,16-17H,10-14H2,1-4H3/t16-/m0/s1
InChIKeyYYSMCFIJGMURPL-INIZCTEOSA-N
XLogP2.32
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(1-benzoylpyrrolidin-3-yl)-N-methylcarbamate
CID 71862110
4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid
CID 63175136
N-(1-benzoylpiperidin-4-yl)-N-methylacetamide
CID 166180751
(4-tert-butylphenyl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 121450401
[4-(dimethylamino)piperidin-1-yl]-phenylmethanone;ethane;methanamine
CID 54098461
(3,4-dimethylpiperidin-1-yl)-phenylmethanone
CID 115871745
4-[3-(diethylamino)pyrrolidine-1-carbonyl]benzoic acid
CID 63175319
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961
[3-[methyl(1,3-thiazol-2-yl)amino]pyrrolidin-1-yl]-phenylmethanone
CID 70313001
phenyl-(3-phenylpyrrolidin-1-yl)methanone
CID 6422044
methyl N-[(3S)-1-benzoylpyrrolidin-3-yl]carbamate
CID 124575994
2-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]benzonitrile
CID 126453381

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(1-tert-butylazetidin-3-yl)-methylamino]pyrrolidin-1-yl]-phenylmethanone?
The IUPAC name of [(3S)-3-[(1-tert-butylazetidin-3-yl)-methylamino]pyrrolidin-1-yl]-phenylmethanone (CID 141333616) is [(3S)-3-[(1-tert-butylazetidin-3-yl)-methylamino]pyrrolidin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3S)-3-[(1-tert-butylazetidin-3-yl)-methylamino]pyrrolidin-1-yl]-phenylmethanone?
The canonical SMILES for [(3S)-3-[(1-tert-butylazetidin-3-yl)-methylamino]pyrrolidin-1-yl]-phenylmethanone is CN(C1CN(C(C)(C)C)C1)[C@H]1CCN(C(=O)c2ccccc2)C1.
What is the InChIKey of [(3S)-3-[(1-tert-butylazetidin-3-yl)-methylamino]pyrrolidin-1-yl]-phenylmethanone?
The InChIKey is YYSMCFIJGMURPL-INIZCTEOSA-N. The full InChI is InChI=1S/C19H29N3O/c1-19(2,3)22-13-17(14-22)20(4)16-10-11-21(12-16)18(23)15-8-6-5-7-9-15/h5-9,16-17H,10-14H2,1-4H3/t16-/m0/s1.
What are the key properties of [(3S)-3-[(1-tert-butylazetidin-3-yl)-methylamino]pyrrolidin-1-yl]-phenylmethanone?
[(3S)-3-[(1-tert-butylazetidin-3-yl)-methylamino]pyrrolidin-1-yl]-phenylmethanone has a molecular weight of 315.46 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(1-tert-butylazetidin-3-yl)-methylamino]pyrrolidin-1-yl]-phenylmethanone is sourced from PubChem (CID 141333616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).