cis-(1S,3R)-3-[3-(2-hydroxypropan-2-yl)azetidine-1-carbonyl]cyclohexane-1-carbonitrile

C14H22N2O2 — CID 130285588

IUPACcis-(1S,3R)-3-[3-(2-hydroxypropan-2-yl)azetidine-1-carbonyl]cyclohexane-1-carbonitrile
SMILESCC(C)(O)C1CN(C(=O)[C@@H]2CCC[C@H](C#N)C2)C1
InChIInChI=1S/C14H22N2O2/c1-14(2,18)12-8-16(9-12)13(17)11-5-3-4-10(6-11)7-15/h10-12,18H,3-6,8-9H2,1-2H3/t10-,11+/m0/s1
InChIKeyVPLRFXKYPXGNHX-WDEREUQCSA-N
MW250.34 g/mol
LogP1.55
Rot. Bonds2

About cis-(1S,3R)-3-[3-(2-hydroxypropan-2-yl)azetidine-1-carbonyl]cyclohexane-1-carbonitrile

cis-(1S,3R)-3-[3-(2-hydroxypropan-2-yl)azetidine-1-carbonyl]cyclohexane-1-carbonitrile (PubChem CID 130285588) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is cis-(1S,3R)-3-[3-(2-hydroxypropan-2-yl)azetidine-1-carbonyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1S,3R)-3-[3-(2-hydroxypropan-2-yl)azetidine-1-carbonyl]cyclohexane-1-carbonitrile
PubChem CID130285588
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Namecis-(1S,3R)-3-[3-(2-hydroxypropan-2-yl)azetidine-1-carbonyl]cyclohexane-1-carbonitrile
SMILESCC(C)(O)C1CN(C(=O)[C@@H]2CCC[C@H](C#N)C2)C1
InChIInChI=1S/C14H22N2O2/c1-14(2,18)12-8-16(9-12)13(17)11-5-3-4-10(6-11)7-15/h10-12,18H,3-6,8-9H2,1-2H3/t10-,11+/m0/s1
InChIKeyVPLRFXKYPXGNHX-WDEREUQCSA-N
XLogP1.55
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[3-(2-hydroxypropan-2-yl)azetidine-1-carbonyl]cyclohexane-1-carbonitrile?
The IUPAC name of cis-(1S,3R)-3-[3-(2-hydroxypropan-2-yl)azetidine-1-carbonyl]cyclohexane-1-carbonitrile (CID 130285588) is cis-(1S,3R)-3-[3-(2-hydroxypropan-2-yl)azetidine-1-carbonyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for cis-(1S,3R)-3-[3-(2-hydroxypropan-2-yl)azetidine-1-carbonyl]cyclohexane-1-carbonitrile?
The canonical SMILES for cis-(1S,3R)-3-[3-(2-hydroxypropan-2-yl)azetidine-1-carbonyl]cyclohexane-1-carbonitrile is CC(C)(O)C1CN(C(=O)[C@@H]2CCC[C@H](C#N)C2)C1.
What is the InChIKey of cis-(1S,3R)-3-[3-(2-hydroxypropan-2-yl)azetidine-1-carbonyl]cyclohexane-1-carbonitrile?
The InChIKey is VPLRFXKYPXGNHX-WDEREUQCSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-14(2,18)12-8-16(9-12)13(17)11-5-3-4-10(6-11)7-15/h10-12,18H,3-6,8-9H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[3-(2-hydroxypropan-2-yl)azetidine-1-carbonyl]cyclohexane-1-carbonitrile?
cis-(1S,3R)-3-[3-(2-hydroxypropan-2-yl)azetidine-1-carbonyl]cyclohexane-1-carbonitrile has a molecular weight of 250.34 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[3-(2-hydroxypropan-2-yl)azetidine-1-carbonyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 130285588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).