tert-butyl (3S)-3-(1H-pyrrol-3-ylmethylamino)piperidine-1-carboxylate

C15H25N3O2 — CID 75434853

IUPACtert-butyl (3S)-3-(1H-pyrrol-3-ylmethylamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](NCc2cc[nH]c2)C1
InChIInChI=1S/C15H25N3O2/c1-15(2,3)20-14(19)18-8-4-5-13(11-18)17-10-12-6-7-16-9-12/h6-7,9,13,16-17H,4-5,8,10-11H2,1-3H3/t13-/m0/s1
InChIKeyTYVNWNIOYGXHNN-ZDUSSCGKSA-N
MW279.38 g/mol
LogP2.50
Rot. Bonds3

About tert-butyl (3S)-3-(1H-pyrrol-3-ylmethylamino)piperidine-1-carboxylate

tert-butyl (3S)-3-(1H-pyrrol-3-ylmethylamino)piperidine-1-carboxylate (PubChem CID 75434853) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is tert-butyl (3S)-3-(1H-pyrrol-3-ylmethylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(1H-pyrrol-3-ylmethylamino)piperidine-1-carboxylate
PubChem CID75434853
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Nametert-butyl (3S)-3-(1H-pyrrol-3-ylmethylamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](NCc2cc[nH]c2)C1
InChIInChI=1S/C15H25N3O2/c1-15(2,3)20-14(19)18-8-4-5-13(11-18)17-10-12-6-7-16-9-12/h6-7,9,13,16-17H,4-5,8,10-11H2,1-3H3/t13-/m0/s1
InChIKeyTYVNWNIOYGXHNN-ZDUSSCGKSA-N
XLogP2.50
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(3,4-dibromophenyl)methylamino]piperidine-1-carboxylate
CID 107241473
tert-butyl 3-[(6-bromo-3-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630851
tert-butyl 3-[(4-formamidophenyl)methylamino]piperidine-1-carboxylate
CID 168653640
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate
CID 53256485
tert-butyl 3-[(2-bromo-4-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630849
tert-butyl (3R)-3-[(2-bromo-4-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630666
tert-butyl 3-[(4-azidophenyl)methylamino]piperidine-1-carboxylate
CID 169325405
tert-butyl 3-[(1-propylpyrrol-2-yl)methylamino]piperidine-1-carboxylate
CID 107241480
tert-butyl 3-[[4-(carbamothioylamino)phenyl]methylamino]piperidine-1-carboxylate
CID 169357708
tert-butyl 8-(1H-pyrrol-3-ylmethylamino)-5-azaspiro[3.5]nonane-5-carboxylate
CID 107239232
tert-butyl 3-[(4-methylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960869
tert-butyl 3-[[4-(1,2,2-tricyanoethenylamino)phenyl]methylamino]piperidine-1-carboxylate
CID 168608193

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(1H-pyrrol-3-ylmethylamino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(1H-pyrrol-3-ylmethylamino)piperidine-1-carboxylate (CID 75434853) is tert-butyl (3S)-3-(1H-pyrrol-3-ylmethylamino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(1H-pyrrol-3-ylmethylamino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(1H-pyrrol-3-ylmethylamino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](NCc2cc[nH]c2)C1.
What is the InChIKey of tert-butyl (3S)-3-(1H-pyrrol-3-ylmethylamino)piperidine-1-carboxylate?
The InChIKey is TYVNWNIOYGXHNN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-15(2,3)20-14(19)18-8-4-5-13(11-18)17-10-12-6-7-16-9-12/h6-7,9,13,16-17H,4-5,8,10-11H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(1H-pyrrol-3-ylmethylamino)piperidine-1-carboxylate?
tert-butyl (3S)-3-(1H-pyrrol-3-ylmethylamino)piperidine-1-carboxylate has a molecular weight of 279.38 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(1H-pyrrol-3-ylmethylamino)piperidine-1-carboxylate is sourced from PubChem (CID 75434853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).