tert-butyl 4-(2-pyrrolidin-1-ylpropylamino)azepane-1-carboxylate

C18H35N3O2 — CID 103982646

IUPACtert-butyl 4-(2-pyrrolidin-1-ylpropylamino)azepane-1-carboxylate
SMILESCC(CNC1CCCN(C(=O)OC(C)(C)C)CC1)N1CCCC1
InChIInChI=1S/C18H35N3O2/c1-15(20-10-5-6-11-20)14-19-16-8-7-12-21(13-9-16)17(22)23-18(2,3)4/h15-16,19H,5-14H2,1-4H3
InChIKeyVUJNNSJDSKZEFP-UHFFFAOYSA-N
MW325.50 g/mol
LogP2.85
Rot. Bonds4

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

tert-butyl 4-(2-pyrrolidin-1-ylpropylamino)azepane-1-carboxylate (PubChem CID 103982646) has the molecular formula C18H35N3O2 and a molecular weight of 325.50 g/mol. Its IUPAC name is tert-butyl 4-(2-pyrrolidin-1-ylpropylamino)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-pyrrolidin-1-ylpropylamino)azepane-1-carboxylate
PubChem CID103982646
Molecular FormulaC18H35N3O2
Molecular Weight325.50 g/mol
Exact Mass325.27
IUPAC Nametert-butyl 4-(2-pyrrolidin-1-ylpropylamino)azepane-1-carboxylate
SMILESCC(CNC1CCCN(C(=O)OC(C)(C)C)CC1)N1CCCC1
InChIInChI=1S/C18H35N3O2/c1-15(20-10-5-6-11-20)14-19-16-8-7-12-21(13-9-16)17(22)23-18(2,3)4/h15-16,19H,5-14H2,1-4H3
InChIKeyVUJNNSJDSKZEFP-UHFFFAOYSA-N
XLogP2.85
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (4R)-4-[[(2R)-2-hydroxy-3,3-dimethylbutyl]amino]azepane-1-carboxylate
CID 99853636
tert-butyl 4-[(3-amino-2-hydroxy-3-oxopropyl)amino]azepane-1-carboxylate
CID 106172140
tert-butyl 4-[1-(cyclohexylamino)propan-2-ylamino]piperidine-1-carboxylate
CID 69113828
tert-butyl (3R)-3-(2-methylpropylamino)piperidine-1-carboxylate
CID 53256504
tert-butyl 4-(2-methoxypropylamino)piperidine-1-carboxylate
CID 102696916
tert-butyl 4-[(2-cyclopentyl-2-hydroxyethyl)amino]piperidine-1-carboxylate
CID 111755633
tert-butyl N-[3-(2-pyrrolidin-1-ylpropylamino)cyclopentyl]carbamate
CID 103816674
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid
CID 103980886
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-[(4-aminocyclohexyl)amino]azepane-1-carboxylate
CID 103982002
tert-butyl 4-(pentan-2-ylamino)azepane-1-carboxylate
CID 103980373

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-pyrrolidin-1-ylpropylamino)azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-pyrrolidin-1-ylpropylamino)azepane-1-carboxylate (CID 103982646) is tert-butyl 4-(2-pyrrolidin-1-ylpropylamino)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-pyrrolidin-1-ylpropylamino)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-pyrrolidin-1-ylpropylamino)azepane-1-carboxylate is CC(CNC1CCCN(C(=O)OC(C)(C)C)CC1)N1CCCC1.
What is the InChIKey of tert-butyl 4-(2-pyrrolidin-1-ylpropylamino)azepane-1-carboxylate?
The InChIKey is VUJNNSJDSKZEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O2/c1-15(20-10-5-6-11-20)14-19-16-8-7-12-21(13-9-16)17(22)23-18(2,3)4/h15-16,19H,5-14H2,1-4H3.
What are the key properties of tert-butyl 4-(2-pyrrolidin-1-ylpropylamino)azepane-1-carboxylate?
tert-butyl 4-(2-pyrrolidin-1-ylpropylamino)azepane-1-carboxylate has a molecular weight of 325.50 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-pyrrolidin-1-ylpropylamino)azepane-1-carboxylate is sourced from PubChem (CID 103982646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).