[(2S)-2-(4-chlorophenyl)propyl]carbamoyloxymethyl 2,2-dimethylpropanoate

C16H22ClNO4 — CID 173052776

IUPAC[(2S)-2-(4-chlorophenyl)propyl]carbamoyloxymethyl 2,2-dimethylpropanoate
SMILESC[C@H](CNC(=O)OCOC(=O)C(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO4/c1-11(12-5-7-13(17)8-6-12)9-18-15(20)22-10-21-14(19)16(2,3)4/h5-8,11H,9-10H2,1-4H3,(H,18,20)/t11-/m1/s1
InChIKeyVIVASWPBVNVHGP-LLVKDONJSA-N
MW327.81 g/mol
LogP3.72
Rot. Bonds5

About [(2S)-2-(4-chlorophenyl)propyl]carbamoyloxymethyl 2,2-dimethylpropanoate

[(2S)-2-(4-chlorophenyl)propyl]carbamoyloxymethyl 2,2-dimethylpropanoate (PubChem CID 173052776) has the molecular formula C16H22ClNO4 and a molecular weight of 327.81 g/mol. Its IUPAC name is [(2S)-2-(4-chlorophenyl)propyl]carbamoyloxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-2-(4-chlorophenyl)propyl]carbamoyloxymethyl 2,2-dimethylpropanoate
PubChem CID173052776
Molecular FormulaC16H22ClNO4
Molecular Weight327.81 g/mol
Exact Mass327.12
IUPAC Name[(2S)-2-(4-chlorophenyl)propyl]carbamoyloxymethyl 2,2-dimethylpropanoate
SMILESC[C@H](CNC(=O)OCOC(=O)C(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO4/c1-11(12-5-7-13(17)8-6-12)9-18-15(20)22-10-21-14(19)16(2,3)4/h5-8,11H,9-10H2,1-4H3,(H,18,20)/t11-/m1/s1
InChIKeyVIVASWPBVNVHGP-LLVKDONJSA-N
XLogP3.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4-chlorophenyl)propyl]carbamoyloxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-2-(4-chlorophenyl)propyl]carbamoyloxymethyl 2,2-dimethylpropanoate (CID 173052776) is [(2S)-2-(4-chlorophenyl)propyl]carbamoyloxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-2-(4-chlorophenyl)propyl]carbamoyloxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-2-(4-chlorophenyl)propyl]carbamoyloxymethyl 2,2-dimethylpropanoate is C[C@H](CNC(=O)OCOC(=O)C(C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of [(2S)-2-(4-chlorophenyl)propyl]carbamoyloxymethyl 2,2-dimethylpropanoate?
The InChIKey is VIVASWPBVNVHGP-LLVKDONJSA-N. The full InChI is InChI=1S/C16H22ClNO4/c1-11(12-5-7-13(17)8-6-12)9-18-15(20)22-10-21-14(19)16(2,3)4/h5-8,11H,9-10H2,1-4H3,(H,18,20)/t11-/m1/s1.
What are the key properties of [(2S)-2-(4-chlorophenyl)propyl]carbamoyloxymethyl 2,2-dimethylpropanoate?
[(2S)-2-(4-chlorophenyl)propyl]carbamoyloxymethyl 2,2-dimethylpropanoate has a molecular weight of 327.81 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4-chlorophenyl)propyl]carbamoyloxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 173052776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).