1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-3-(2,2-dimethylpropoxy)propan-1-one;1-tert-butyl-4-(3,3-dimethylbutyl)piperazine;N-tert-butyl-1-[2-(2,2-dimethylpropoxy)ethyl]piperidin-4-amine

C46H96N6O3 — CID 167674837

IUPAC1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-3-(2,2-dimethylpropoxy)propan-1-one;1-tert-butyl-4-(3,3-dimethylbutyl)piperazine;N-tert-butyl-1-[2-(2,2-dimethylpropoxy)ethyl]piperidin-4-amine
SMILESCC(C)(C)CCN1CCN(C(C)(C)C)CC1.CC(C)(C)COCCC(=O)N1CC[C@@H](NC(C)(C)C)C1.CC(C)(C)COCCN1CCC(NC(C)(C)C)CC1
InChIInChI=1S/C16H32N2O2.C16H34N2O.C14H30N2/c1-15(2,3)12-20-10-8-14(19)18-9-7-13(11-18)17-16(4,5)6;1-15(2,3)13-19-12-11-18-9-7-14(8-10-18)17-16(4,5)6;1-13(2,3)7-8-15-9-11-16(12-10-15)14(4,5)6/h13,17H,7-12H2,1-6H3;14,17H,7-13H2,1-6H3;7-12H2,1-6H3/t13-;;/m1../s1
InChIKeyUQRGRTNNMAXHJP-FFXKMJQXSA-N
MW781.31 g/mol
LogP8.17
Rot. Bonds12

About 1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-3-(2,2-dimethylpropoxy)propan-1-one;1-tert-butyl-4-(3,3-dimethylbutyl)piperazine;N-tert-butyl-1-[2-(2,2-dimethylpropoxy)ethyl]piperidin-4-amine

1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-3-(2,2-dimethylpropoxy)propan-1-one;1-tert-butyl-4-(3,3-dimethylbutyl)piperazine;N-tert-butyl-1-[2-(2,2-dimethylpropoxy)ethyl]piperidin-4-amine (PubChem CID 167674837) has the molecular formula C46H96N6O3 and a molecular weight of 781.31 g/mol. Its IUPAC name is 1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-3-(2,2-dimethylpropoxy)propan-1-one;1-tert-butyl-4-(3,3-dimethylbutyl)piperazine;N-tert-butyl-1-[2-(2,2-dimethylpropoxy)ethyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-3-(2,2-dimethylpropoxy)propan-1-one;1-tert-butyl-4-(3,3-dimethylbutyl)piperazine;N-tert-butyl-1-[2-(2,2-dimethylpropoxy)ethyl]piperidin-4-amine
PubChem CID167674837
Molecular FormulaC46H96N6O3
Molecular Weight781.31 g/mol
Exact Mass780.75
IUPAC Name1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-3-(2,2-dimethylpropoxy)propan-1-one;1-tert-butyl-4-(3,3-dimethylbutyl)piperazine;N-tert-butyl-1-[2-(2,2-dimethylpropoxy)ethyl]piperidin-4-amine
SMILESCC(C)(C)CCN1CCN(C(C)(C)C)CC1.CC(C)(C)COCCC(=O)N1CC[C@@H](NC(C)(C)C)C1.CC(C)(C)COCCN1CCC(NC(C)(C)C)CC1
InChIInChI=1S/C16H32N2O2.C16H34N2O.C14H30N2/c1-15(2,3)12-20-10-8-14(19)18-9-7-13(11-18)17-16(4,5)6;1-15(2,3)13-19-12-11-18-9-7-14(8-10-18)17-16(4,5)6;1-13(2,3)7-8-15-9-11-16(12-10-15)14(4,5)6/h13,17H,7-12H2,1-6H3;14,17H,7-13H2,1-6H3;7-12H2,1-6H3/t13-;;/m1../s1
InChIKeyUQRGRTNNMAXHJP-FFXKMJQXSA-N
XLogP8.17
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.31
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-3-(2,2-dimethylpropoxy)propan-1-one;1-tert-butyl-4-(3,3-dimethylbutyl)piperazine;N-tert-butyl-1-[2-(2,2-dimethylpropoxy)ethyl]piperidin-4-amine?
The IUPAC name of 1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-3-(2,2-dimethylpropoxy)propan-1-one;1-tert-butyl-4-(3,3-dimethylbutyl)piperazine;N-tert-butyl-1-[2-(2,2-dimethylpropoxy)ethyl]piperidin-4-amine (CID 167674837) is 1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-3-(2,2-dimethylpropoxy)propan-1-one;1-tert-butyl-4-(3,3-dimethylbutyl)piperazine;N-tert-butyl-1-[2-(2,2-dimethylpropoxy)ethyl]piperidin-4-amine.
What is the SMILES notation for 1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-3-(2,2-dimethylpropoxy)propan-1-one;1-tert-butyl-4-(3,3-dimethylbutyl)piperazine;N-tert-butyl-1-[2-(2,2-dimethylpropoxy)ethyl]piperidin-4-amine?
The canonical SMILES for 1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-3-(2,2-dimethylpropoxy)propan-1-one;1-tert-butyl-4-(3,3-dimethylbutyl)piperazine;N-tert-butyl-1-[2-(2,2-dimethylpropoxy)ethyl]piperidin-4-amine is CC(C)(C)CCN1CCN(C(C)(C)C)CC1.CC(C)(C)COCCC(=O)N1CC[C@@H](NC(C)(C)C)C1.CC(C)(C)COCCN1CCC(NC(C)(C)C)CC1.
What is the InChIKey of 1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-3-(2,2-dimethylpropoxy)propan-1-one;1-tert-butyl-4-(3,3-dimethylbutyl)piperazine;N-tert-butyl-1-[2-(2,2-dimethylpropoxy)ethyl]piperidin-4-amine?
The InChIKey is UQRGRTNNMAXHJP-FFXKMJQXSA-N. The full InChI is InChI=1S/C16H32N2O2.C16H34N2O.C14H30N2/c1-15(2,3)12-20-10-8-14(19)18-9-7-13(11-18)17-16(4,5)6;1-15(2,3)13-19-12-11-18-9-7-14(8-10-18)17-16(4,5)6;1-13(2,3)7-8-15-9-11-16(12-10-15)14(4,5)6/h13,17H,7-12H2,1-6H3;14,17H,7-13H2,1-6H3;7-12H2,1-6H3/t13-;;/m1../s1.
What are the key properties of 1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-3-(2,2-dimethylpropoxy)propan-1-one;1-tert-butyl-4-(3,3-dimethylbutyl)piperazine;N-tert-butyl-1-[2-(2,2-dimethylpropoxy)ethyl]piperidin-4-amine?
1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-3-(2,2-dimethylpropoxy)propan-1-one;1-tert-butyl-4-(3,3-dimethylbutyl)piperazine;N-tert-butyl-1-[2-(2,2-dimethylpropoxy)ethyl]piperidin-4-amine has a molecular weight of 781.31 g/mol, XLogP of 8.17, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-3-(2,2-dimethylpropoxy)propan-1-one;1-tert-butyl-4-(3,3-dimethylbutyl)piperazine;N-tert-butyl-1-[2-(2,2-dimethylpropoxy)ethyl]piperidin-4-amine is sourced from PubChem (CID 167674837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).