tert-butyl (3R)-3-isocyanopiperidine-1-carboxylate

C11H18N2O2 — CID 98731895

IUPACtert-butyl (3R)-3-isocyanopiperidine-1-carboxylate
SMILES[C-]#[N+][C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H18N2O2/c1-11(2,3)15-10(14)13-7-5-6-9(8-13)12-4/h9H,5-8H2,1-3H3/t9-/m1/s1
InChIKeyZJTPXLKZTWUFQN-SECBINFHSA-N
MW210.28 g/mol
LogP2.31
Rot. Bonds

About tert-butyl (3R)-3-isocyanopiperidine-1-carboxylate

tert-butyl (3R)-3-isocyanopiperidine-1-carboxylate (PubChem CID 98731895) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is tert-butyl (3R)-3-isocyanopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-isocyanopiperidine-1-carboxylate
PubChem CID98731895
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Nametert-butyl (3R)-3-isocyanopiperidine-1-carboxylate
SMILES[C-]#[N+][C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H18N2O2/c1-11(2,3)15-10(14)13-7-5-6-9(8-13)12-4/h9H,5-8H2,1-3H3/t9-/m1/s1
InChIKeyZJTPXLKZTWUFQN-SECBINFHSA-N
XLogP2.31
TPSA33.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-BOC-3-Aminopiperidine
CID 545809
(3R)-3-Aminopiperidine, 3-BOC protected
CID 1514172
3-(Boc-amino)piperidine
CID 4233041
tert-Butyl 2-(aminomethyl)piperidine-1-carboxylate
CID 2756482
tert-butyl N-[(3S)-piperidin-3-yl]carbamate
CID 1514171
N-(tert-butoxycarbonyl)piperidine
CID 7010304
(S)-(+)-N-(Boc)-2-methylpiperidine
CID 11019870
tert-butyl (3R)-3-aminopiperidine-1-carboxylate
CID 1501974
tert-butyl (3S)-3-aminopiperidine-1-carboxylate
CID 1501975
Tert-butyl 2-cyanopiperidine-1-carboxylate
CID 2756784
tert-Butyl 4-cyanopiperazine-1-carboxylate
CID 14068968
Tert-butyl 4-(isocyanomethyl)piperidine-1-carboxylate
CID 22135013

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-isocyanopiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-isocyanopiperidine-1-carboxylate (CID 98731895) is tert-butyl (3R)-3-isocyanopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-isocyanopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-isocyanopiperidine-1-carboxylate is [C-]#[N+][C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-isocyanopiperidine-1-carboxylate?
The InChIKey is ZJTPXLKZTWUFQN-SECBINFHSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-11(2,3)15-10(14)13-7-5-6-9(8-13)12-4/h9H,5-8H2,1-3H3/t9-/m1/s1.
What are the key properties of tert-butyl (3R)-3-isocyanopiperidine-1-carboxylate?
tert-butyl (3R)-3-isocyanopiperidine-1-carboxylate has a molecular weight of 210.28 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-isocyanopiperidine-1-carboxylate is sourced from PubChem (CID 98731895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).