4-tert-butyl-1-[[(2S)-pyrrolidin-2-yl]methyl]azepane

C15H30N2 — CID 104870241

IUPAC4-tert-butyl-1-[[(2S)-pyrrolidin-2-yl]methyl]azepane
SMILESCC(C)(C)C1CCCN(C[C@@H]2CCCN2)CC1
InChIInChI=1S/C15H30N2/c1-15(2,3)13-6-5-10-17(11-8-13)12-14-7-4-9-16-14/h13-14,16H,4-12H2,1-3H3/t13?,14-/m0/s1
InChIKeyNDHMWPODKXPDPK-KZUDCZAMSA-N
MW238.42 g/mol
LogP2.89
Rot. Bonds2

About 4-tert-butyl-1-[[(2S)-pyrrolidin-2-yl]methyl]azepane

4-tert-butyl-1-[[(2S)-pyrrolidin-2-yl]methyl]azepane (PubChem CID 104870241) has the molecular formula C15H30N2 and a molecular weight of 238.42 g/mol. Its IUPAC name is 4-tert-butyl-1-[[(2S)-pyrrolidin-2-yl]methyl]azepane.

Molecular Properties

Compound Name4-tert-butyl-1-[[(2S)-pyrrolidin-2-yl]methyl]azepane
PubChem CID104870241
Molecular FormulaC15H30N2
Molecular Weight238.42 g/mol
Exact Mass238.24
IUPAC Name4-tert-butyl-1-[[(2S)-pyrrolidin-2-yl]methyl]azepane
SMILESCC(C)(C)C1CCCN(C[C@@H]2CCCN2)CC1
InChIInChI=1S/C15H30N2/c1-15(2,3)13-6-5-10-17(11-8-13)12-14-7-4-9-16-14/h13-14,16H,4-12H2,1-3H3/t13?,14-/m0/s1
InChIKeyNDHMWPODKXPDPK-KZUDCZAMSA-N
XLogP2.89
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.42
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;propane;1-(pyrrolidin-2-ylmethyl)pyrrolidine
CID 143192100
4-propan-2-yl-1-[[(2R)-pyrrolidin-2-yl]methyl]piperidine
CID 103495902
1-(azepan-2-ylmethyl)-4-methylazepane
CID 64570778
1-(pyrrolidin-2-ylmethyl)piperazine
CID 53406264
4-methyl-1-[[(2S)-piperidin-2-yl]methyl]piperidine
CID 7141723
[1-[[(2S)-pyrrolidin-2-yl]methyl]piperidin-4-yl]methanamine
CID 130690026
1-(pyrrolidin-2-ylmethyl)azepan-4-one
CID 115020782
4-(methoxymethyl)-1-(pyrrolidin-2-ylmethyl)piperidine
CID 63971924
3-[2-(4-tert-butylazepan-1-yl)ethyl]-1,4-thiazinane 1,1-dioxide
CID 80519793
1-(pyrrolidin-2-ylmethyl)-4-(2,2,2-trifluoroethyl)piperazine
CID 55142508
3-methyl-1-(pyrrolidin-2-ylmethyl)piperidin-4-ol
CID 106639663
4-tert-butyl-1-[[(3R)-piperidin-3-yl]methyl]piperidine;ethane
CID 166490138

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[[(2S)-pyrrolidin-2-yl]methyl]azepane?
The IUPAC name of 4-tert-butyl-1-[[(2S)-pyrrolidin-2-yl]methyl]azepane (CID 104870241) is 4-tert-butyl-1-[[(2S)-pyrrolidin-2-yl]methyl]azepane.
What is the SMILES notation for 4-tert-butyl-1-[[(2S)-pyrrolidin-2-yl]methyl]azepane?
The canonical SMILES for 4-tert-butyl-1-[[(2S)-pyrrolidin-2-yl]methyl]azepane is CC(C)(C)C1CCCN(C[C@@H]2CCCN2)CC1.
What is the InChIKey of 4-tert-butyl-1-[[(2S)-pyrrolidin-2-yl]methyl]azepane?
The InChIKey is NDHMWPODKXPDPK-KZUDCZAMSA-N. The full InChI is InChI=1S/C15H30N2/c1-15(2,3)13-6-5-10-17(11-8-13)12-14-7-4-9-16-14/h13-14,16H,4-12H2,1-3H3/t13?,14-/m0/s1.
What are the key properties of 4-tert-butyl-1-[[(2S)-pyrrolidin-2-yl]methyl]azepane?
4-tert-butyl-1-[[(2S)-pyrrolidin-2-yl]methyl]azepane has a molecular weight of 238.42 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[[(2S)-pyrrolidin-2-yl]methyl]azepane is sourced from PubChem (CID 104870241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).