tert-butyl 3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate

C18H35N3O2 — CID 104530945

IUPACtert-butyl 3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)N1CCC(NCC2CCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C18H35N3O2/c1-14(2)20-10-7-16(8-11-20)19-12-15-6-9-21(13-15)17(22)23-18(3,4)5/h14-16,19H,6-13H2,1-5H3
InChIKeyVSJRVQOEVAIVPU-UHFFFAOYSA-N
MW325.50 g/mol
LogP2.71
Rot. Bonds4

About tert-butyl 3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 104530945) has the molecular formula C18H35N3O2 and a molecular weight of 325.50 g/mol. Its IUPAC name is tert-butyl 3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID104530945
Molecular FormulaC18H35N3O2
Molecular Weight325.50 g/mol
Exact Mass325.27
IUPAC Nametert-butyl 3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)N1CCC(NCC2CCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C18H35N3O2/c1-14(2)20-10-7-16(8-11-20)19-12-15-6-9-21(13-15)17(22)23-18(3,4)5/h14-16,19H,6-13H2,1-5H3
InChIKeyVSJRVQOEVAIVPU-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-[(oxan-4-ylamino)methyl]pyrrolidine-1-carboxylate
CID 68999639
tert-butyl 3-[(piperidin-4-ylamino)methyl]pyrrolidine-1-carboxylate
CID 107242457
tert-butyl 3-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 107242420
tert-butyl (3S)-3-[(cyclobutylamino)methyl]piperidine-1-carboxylate
CID 96995948
tert-butyl 3-[[(4,4-dimethylcycloheptyl)amino]methyl]pyrrolidine-1-carboxylate
CID 107242429
tert-butyl 3-(cycloheptylmethylamino)pyrrolidine-1-carboxylate
CID 107239420
tert-butyl 3-[[(4-propan-2-ylcyclohexyl)amino]methyl]azetidine-1-carboxylate
CID 58394498
tert-butyl 3-[(thiolan-3-ylamino)methyl]pyrrolidine-1-carboxylate
CID 75504138
tert-butyl 3-[(pentan-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 104530942
tert-butyl 4-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111316865
tert-butyl 3-[(1,1-difluoropropan-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 107242462
tert-butyl (3S)-3-[[[(2S)-2-aminopropanoyl]amino]methyl]pyrrolidine-1-carboxylate
CID 96552151

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate (CID 104530945) is tert-butyl 3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate is CC(C)N1CCC(NCC2CCN(C(=O)OC(C)(C)C)C2)CC1.
What is the InChIKey of tert-butyl 3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is VSJRVQOEVAIVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O2/c1-14(2)20-10-7-16(8-11-20)19-12-15-6-9-21(13-15)17(22)23-18(3,4)5/h14-16,19H,6-13H2,1-5H3.
What are the key properties of tert-butyl 3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 325.50 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 104530945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).