methyl (3S)-1-(1-cyanopropan-2-yl)piperidine-3-carboxylate

C11H18N2O2 — CID 79039548

IUPACmethyl (3S)-1-(1-cyanopropan-2-yl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C(C)CC#N)C1
InChIInChI=1S/C11H18N2O2/c1-9(5-6-12)13-7-3-4-10(8-13)11(14)15-2/h9-10H,3-5,7-8H2,1-2H3/t9?,10-/m0/s1
InChIKeyTYPIWBMKZJKWBV-AXDSSHIGSA-N
MW210.28 g/mol
LogP1.17
Rot. Bonds3

About methyl (3S)-1-(1-cyanopropan-2-yl)piperidine-3-carboxylate

methyl (3S)-1-(1-cyanopropan-2-yl)piperidine-3-carboxylate (PubChem CID 79039548) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is methyl (3S)-1-(1-cyanopropan-2-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-(1-cyanopropan-2-yl)piperidine-3-carboxylate
PubChem CID79039548
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Namemethyl (3S)-1-(1-cyanopropan-2-yl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C(C)CC#N)C1
InChIInChI=1S/C11H18N2O2/c1-9(5-6-12)13-7-3-4-10(8-13)11(14)15-2/h9-10H,3-5,7-8H2,1-2H3/t9?,10-/m0/s1
InChIKeyTYPIWBMKZJKWBV-AXDSSHIGSA-N
XLogP1.17
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(1-cyanopropan-2-yl)piperidine-2-carboxylate
CID 115536923
3-[3-(methylamino)piperidin-1-yl]butanenitrile
CID 62547428
methyl (3S)-1-[1-(methylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 79037827
methyl (3S)-1-(3-cyanopropyl)piperidine-3-carboxylate
CID 79038062
methyl 1-[1-(ethylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 78921832
methyl 1-(2-cyanoacetyl)piperidine-3-carboxylate
CID 110459560
methyl 1-[1-(diethylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 78920382
methyl 1-[1-(3-methylbutylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 78920649
3-pyrrolidin-1-ylbutanenitrile
CID 46318245
3-[3-(hydroxymethyl)azepan-1-yl]butanenitrile
CID 164645160
methyl (3S)-1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]piperidine-3-carboxylate
CID 79038248
ethyl (3R)-1-(4-methoxy-4-oxobutan-2-yl)piperidine-3-carboxylate
CID 113331162

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-(1-cyanopropan-2-yl)piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-(1-cyanopropan-2-yl)piperidine-3-carboxylate (CID 79039548) is methyl (3S)-1-(1-cyanopropan-2-yl)piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-(1-cyanopropan-2-yl)piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-(1-cyanopropan-2-yl)piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(C(C)CC#N)C1.
What is the InChIKey of methyl (3S)-1-(1-cyanopropan-2-yl)piperidine-3-carboxylate?
The InChIKey is TYPIWBMKZJKWBV-AXDSSHIGSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-9(5-6-12)13-7-3-4-10(8-13)11(14)15-2/h9-10H,3-5,7-8H2,1-2H3/t9?,10-/m0/s1.
What are the key properties of methyl (3S)-1-(1-cyanopropan-2-yl)piperidine-3-carboxylate?
methyl (3S)-1-(1-cyanopropan-2-yl)piperidine-3-carboxylate has a molecular weight of 210.28 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-(1-cyanopropan-2-yl)piperidine-3-carboxylate is sourced from PubChem (CID 79039548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).