tert-butyl (3S)-3-[(2S)-3-amino-2-hydroxypropyl]-3-cyanopiperidine-1-carboxylate

C14H25N3O3 — CID 125452485

IUPACtert-butyl (3S)-3-[(2S)-3-amino-2-hydroxypropyl]-3-cyanopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@](C#N)(C[C@H](O)CN)C1
InChIInChI=1S/C14H25N3O3/c1-13(2,3)20-12(19)17-6-4-5-14(9-16,10-17)7-11(18)8-15/h11,18H,4-8,10,15H2,1-3H3/t11-,14+/m0/s1
InChIKeyHLHJDEZEKKWQPS-SMDDNHRTSA-N
MW283.37 g/mol
LogP1.24
Rot. Bonds3

About tert-butyl (3S)-3-[(2S)-3-amino-2-hydroxypropyl]-3-cyanopiperidine-1-carboxylate

tert-butyl (3S)-3-[(2S)-3-amino-2-hydroxypropyl]-3-cyanopiperidine-1-carboxylate (PubChem CID 125452485) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2S)-3-amino-2-hydroxypropyl]-3-cyanopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2S)-3-amino-2-hydroxypropyl]-3-cyanopiperidine-1-carboxylate
PubChem CID125452485
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Nametert-butyl (3S)-3-[(2S)-3-amino-2-hydroxypropyl]-3-cyanopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@](C#N)(C[C@H](O)CN)C1
InChIInChI=1S/C14H25N3O3/c1-13(2,3)20-12(19)17-6-4-5-14(9-16,10-17)7-11(18)8-15/h11,18H,4-8,10,15H2,1-3H3/t11-,14+/m0/s1
InChIKeyHLHJDEZEKKWQPS-SMDDNHRTSA-N
XLogP1.24
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-cyano-3-[3-(dimethylamino)-2-hydroxypropyl]piperidine-1-carboxylate
CID 130577874
tert-butyl 3-(bromomethyl)-3-cyanopiperidine-1-carboxylate
CID 130067972
tert-butyl 3-cyano-3-(oxiran-2-ylmethyl)piperidine-1-carboxylate
CID 131631958
tert-butyl 3-amino-3-(2-hydroxypropyl)piperidine-1-carboxylate
CID 115048296
tert-butyl (3R)-3-cyano-3-hydroxypiperidine-1-carboxylate
CID 98060953
tert-butyl 3-cyano-3-propan-2-ylpiperidine-1-carboxylate
CID 130516891
tert-butyl (3S)-3-cyano-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 125129469
tert-butyl 3-amino-3-(2-oxopropyl)piperidine-1-carboxylate
CID 115047871
tert-butyl (3S)-3-amino-3-(hydroxymethyl)piperidine-1-carboxylate
CID 96892899
tert-butyl 3-amino-3-(hydroxymethyl)piperidine-1-carboxylate
CID 82662965
tert-butyl 3-(aminomethyl)-3-[3-(dimethylamino)-2-hydroxypropyl]piperidine-1-carboxylate
CID 130577882
tert-butyl 3-(chlorosulfonylmethyl)-3-cyanopyrrolidine-1-carboxylate
CID 139026711

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2S)-3-amino-2-hydroxypropyl]-3-cyanopiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(2S)-3-amino-2-hydroxypropyl]-3-cyanopiperidine-1-carboxylate (CID 125452485) is tert-butyl (3S)-3-[(2S)-3-amino-2-hydroxypropyl]-3-cyanopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(2S)-3-amino-2-hydroxypropyl]-3-cyanopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(2S)-3-amino-2-hydroxypropyl]-3-cyanopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@](C#N)(C[C@H](O)CN)C1.
What is the InChIKey of tert-butyl (3S)-3-[(2S)-3-amino-2-hydroxypropyl]-3-cyanopiperidine-1-carboxylate?
The InChIKey is HLHJDEZEKKWQPS-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-13(2,3)20-12(19)17-6-4-5-14(9-16,10-17)7-11(18)8-15/h11,18H,4-8,10,15H2,1-3H3/t11-,14+/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2S)-3-amino-2-hydroxypropyl]-3-cyanopiperidine-1-carboxylate?
tert-butyl (3S)-3-[(2S)-3-amino-2-hydroxypropyl]-3-cyanopiperidine-1-carboxylate has a molecular weight of 283.37 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2S)-3-amino-2-hydroxypropyl]-3-cyanopiperidine-1-carboxylate is sourced from PubChem (CID 125452485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).