tert-butyl 4-(1-pyrrolidin-2-ylpropan-2-ylamino)azepane-1-carboxylate

C18H35N3O2 — CID 107255060

IUPACtert-butyl 4-(1-pyrrolidin-2-ylpropan-2-ylamino)azepane-1-carboxylate
SMILESCC(CC1CCCN1)NC1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H35N3O2/c1-14(13-16-7-5-10-19-16)20-15-8-6-11-21(12-9-15)17(22)23-18(2,3)4/h14-16,19-20H,5-13H2,1-4H3
InChIKeyZPSROHMOSNNBCV-UHFFFAOYSA-N
MW325.50 g/mol
LogP2.90
Rot. Bonds4

About tert-butyl 4-(1-pyrrolidin-2-ylpropan-2-ylamino)azepane-1-carboxylate

tert-butyl 4-(1-pyrrolidin-2-ylpropan-2-ylamino)azepane-1-carboxylate (PubChem CID 107255060) has the molecular formula C18H35N3O2 and a molecular weight of 325.50 g/mol. Its IUPAC name is tert-butyl 4-(1-pyrrolidin-2-ylpropan-2-ylamino)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-pyrrolidin-2-ylpropan-2-ylamino)azepane-1-carboxylate
PubChem CID107255060
Molecular FormulaC18H35N3O2
Molecular Weight325.50 g/mol
Exact Mass325.27
IUPAC Nametert-butyl 4-(1-pyrrolidin-2-ylpropan-2-ylamino)azepane-1-carboxylate
SMILESCC(CC1CCCN1)NC1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H35N3O2/c1-14(13-16-7-5-10-19-16)20-15-8-6-11-21(12-9-15)17(22)23-18(2,3)4/h14-16,19-20H,5-13H2,1-4H3
InChIKeyZPSROHMOSNNBCV-UHFFFAOYSA-N
XLogP2.90
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(1-piperidin-2-ylpropan-2-ylamino)piperidine-1-carboxylate
CID 107241518
tert-butyl 4-(pentan-2-ylamino)azepane-1-carboxylate
CID 103980373
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]pentanoic acid
CID 107255030
tert-butyl 3-(1-morpholin-3-ylpropan-2-ylamino)pyrrolidine-1-carboxylate
CID 107239334
tert-butyl 6-(1-piperidin-2-ylpropan-2-ylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238586
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid
CID 103981851
tert-butyl 4-(1-cyclopropylethylamino)azepane-1-carboxylate
CID 103980938
tert-butyl 4-(3-ethylpentan-2-ylamino)azepane-1-carboxylate
CID 103982165
tert-butyl 4-[1-(cyclohexylamino)propan-2-ylamino]piperidine-1-carboxylate
CID 69113828
tert-butyl 4-(4-hydroxybutan-2-ylamino)piperidine-1-carboxylate
CID 79692176
tert-butyl 4-[[1-(methylamino)-1-oxopropan-2-yl]amino]azepane-1-carboxylate
CID 103981825
tert-butyl 3-[(pyrrolidin-2-ylmethylamino)methyl]piperidine-1-carboxylate
CID 107246528

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-pyrrolidin-2-ylpropan-2-ylamino)azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-pyrrolidin-2-ylpropan-2-ylamino)azepane-1-carboxylate (CID 107255060) is tert-butyl 4-(1-pyrrolidin-2-ylpropan-2-ylamino)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-pyrrolidin-2-ylpropan-2-ylamino)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-pyrrolidin-2-ylpropan-2-ylamino)azepane-1-carboxylate is CC(CC1CCCN1)NC1CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(1-pyrrolidin-2-ylpropan-2-ylamino)azepane-1-carboxylate?
The InChIKey is ZPSROHMOSNNBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O2/c1-14(13-16-7-5-10-19-16)20-15-8-6-11-21(12-9-15)17(22)23-18(2,3)4/h14-16,19-20H,5-13H2,1-4H3.
What are the key properties of tert-butyl 4-(1-pyrrolidin-2-ylpropan-2-ylamino)azepane-1-carboxylate?
tert-butyl 4-(1-pyrrolidin-2-ylpropan-2-ylamino)azepane-1-carboxylate has a molecular weight of 325.50 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-pyrrolidin-2-ylpropan-2-ylamino)azepane-1-carboxylate is sourced from PubChem (CID 107255060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).