1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-6,6-dimethylheptan-1-one

C17H34N2O — CID 146549601

IUPAC1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-6,6-dimethylheptan-1-one
SMILESCC(C)(C)CCCCC(=O)N1CC[C@@H](NC(C)(C)C)C1
InChIInChI=1S/C17H34N2O/c1-16(2,3)11-8-7-9-15(20)19-12-10-14(13-19)18-17(4,5)6/h14,18H,7-13H2,1-6H3/t14-/m1/s1
InChIKeyNSQOQRWWTNWNDA-CQSZACIVSA-N
MW282.47 g/mol
LogP3.58
Rot. Bonds5

About 1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-6,6-dimethylheptan-1-one

1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-6,6-dimethylheptan-1-one (PubChem CID 146549601) has the molecular formula C17H34N2O and a molecular weight of 282.47 g/mol. Its IUPAC name is 1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-6,6-dimethylheptan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-6,6-dimethylheptan-1-one
PubChem CID146549601
Molecular FormulaC17H34N2O
Molecular Weight282.47 g/mol
Exact Mass282.27
IUPAC Name1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-6,6-dimethylheptan-1-one
SMILESCC(C)(C)CCCCC(=O)N1CC[C@@H](NC(C)(C)C)C1
InChIInChI=1S/C17H34N2O/c1-16(2,3)11-8-7-9-15(20)19-12-10-14(13-19)18-17(4,5)6/h14,18H,7-13H2,1-6H3/t14-/m1/s1
InChIKeyNSQOQRWWTNWNDA-CQSZACIVSA-N
XLogP3.58
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,5-dimethyl-1-[4-(methylamino)piperidin-1-yl]hexan-1-one
CID 119564039
1-[3-(tert-butylamino)pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 164785489
1-[3-(tert-butylamino)pyrrolidin-1-yl]ethanone
CID 58945224
1-(3-hydroxypiperidin-1-yl)-5,5-dimethylhexan-1-one
CID 110935763
1-[4-(1-aminoethyl)piperidin-1-yl]-5,5-dimethylhexan-1-one;hydrochloride
CID 119520948
1-[4-(ethylaminomethyl)piperidin-1-yl]-5,5-dimethylhexan-1-one
CID 119648376
1-(4-tert-butylpiperazin-1-yl)-6,6-dimethylheptan-1-one
CID 126654356
7,7-dimethyl-1-(4-methylpiperazin-1-yl)octan-1-one
CID 138647099
1-[(3S)-3-(methylamino)pyrrolidin-1-yl]butan-1-one
CID 172646211
4-ethoxy-1-[3-(methylamino)pyrrolidin-1-yl]butan-1-one
CID 81466362
tert-butyl N-[(3S)-1-(4-methoxybutanoyl)pyrrolidin-3-yl]carbamate
CID 171063625
1-[4-(methylamino)piperidin-1-yl]hexan-1-one
CID 60818219

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-6,6-dimethylheptan-1-one?
The IUPAC name of 1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-6,6-dimethylheptan-1-one (CID 146549601) is 1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-6,6-dimethylheptan-1-one.
What is the SMILES notation for 1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-6,6-dimethylheptan-1-one?
The canonical SMILES for 1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-6,6-dimethylheptan-1-one is CC(C)(C)CCCCC(=O)N1CC[C@@H](NC(C)(C)C)C1.
What is the InChIKey of 1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-6,6-dimethylheptan-1-one?
The InChIKey is NSQOQRWWTNWNDA-CQSZACIVSA-N. The full InChI is InChI=1S/C17H34N2O/c1-16(2,3)11-8-7-9-15(20)19-12-10-14(13-19)18-17(4,5)6/h14,18H,7-13H2,1-6H3/t14-/m1/s1.
What are the key properties of 1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-6,6-dimethylheptan-1-one?
1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-6,6-dimethylheptan-1-one has a molecular weight of 282.47 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-6,6-dimethylheptan-1-one is sourced from PubChem (CID 146549601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).