tert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]-cyclopropylamino]methyl]piperidine-1-carboxylate

C19H35N3O3 — CID 96552237

IUPACtert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]-cyclopropylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)[C@H](N)C(=O)N(C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)C1CC1
InChIInChI=1S/C19H35N3O3/c1-13(2)16(20)17(23)22(15-8-9-15)12-14-7-6-10-21(11-14)18(24)25-19(3,4)5/h13-16H,6-12,20H2,1-5H3/t14-,16+/m1/s1
InChIKeyTWGIGLRQLMKYPD-ZBFHGGJFSA-N
MW353.51 g/mol
LogP2.61
Rot. Bonds5

About tert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]-cyclopropylamino]methyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]-cyclopropylamino]methyl]piperidine-1-carboxylate (PubChem CID 96552237) has the molecular formula C19H35N3O3 and a molecular weight of 353.51 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]-cyclopropylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]-cyclopropylamino]methyl]piperidine-1-carboxylate
PubChem CID96552237
Molecular FormulaC19H35N3O3
Molecular Weight353.51 g/mol
Exact Mass353.27
IUPAC Nametert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]-cyclopropylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)[C@H](N)C(=O)N(C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)C1CC1
InChIInChI=1S/C19H35N3O3/c1-13(2)16(20)17(23)22(15-8-9-15)12-14-7-6-10-21(11-14)18(24)25-19(3,4)5/h13-16H,6-12,20H2,1-5H3/t14-,16+/m1/s1
InChIKeyTWGIGLRQLMKYPD-ZBFHGGJFSA-N
XLogP2.61
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]-cyclopropylamino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[[(2S)-2-amino-3-methylbutanoyl]-cyclopropylamino]methyl]pyrrolidine-1-carboxylate
CID 66564211
tert-butyl (3R)-3-[[[(2S)-2-aminopropanoyl]-cyclopropylamino]methyl]piperidine-1-carboxylate
CID 96552198
tert-butyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-3-yl]methyl]-N-cyclopropylcarbamate
CID 66566388
tert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate
CID 96552212
tert-butyl 3-[[[(2S)-2-amino-3-methylbutanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66564169
tert-butyl 3-[[(2-amino-3-methylbutanoyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 77143658
tert-butyl (3R)-3-[[[(2S)-2-amino-3-methylbutanoyl]-ethylamino]methyl]pyrrolidine-1-carboxylate
CID 96552220
tert-butyl (3R)-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]piperidine-1-carboxylate
CID 96552209
tert-butyl 3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]piperidine-1-carboxylate
CID 66564161
tert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]piperidine-1-carboxylate
CID 96552208
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
tert-butyl 3-(2-aminopropyl)azepane-1-carboxylate
CID 83913154

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]-cyclopropylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]-cyclopropylamino]methyl]piperidine-1-carboxylate (CID 96552237) is tert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]-cyclopropylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]-cyclopropylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]-cyclopropylamino]methyl]piperidine-1-carboxylate is CC(C)[C@H](N)C(=O)N(C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)C1CC1.
What is the InChIKey of tert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]-cyclopropylamino]methyl]piperidine-1-carboxylate?
The InChIKey is TWGIGLRQLMKYPD-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H35N3O3/c1-13(2)16(20)17(23)22(15-8-9-15)12-14-7-6-10-21(11-14)18(24)25-19(3,4)5/h13-16H,6-12,20H2,1-5H3/t14-,16+/m1/s1.
What are the key properties of tert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]-cyclopropylamino]methyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]-cyclopropylamino]methyl]piperidine-1-carboxylate has a molecular weight of 353.51 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]-cyclopropylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 96552237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).