(methoxycarbonylamino)methyl 2,2-dimethylbutanoate

C9H17NO4 — CID 18723727

IUPAC(methoxycarbonylamino)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCNC(=O)OC
InChIInChI=1S/C9H17NO4/c1-5-9(2,3)7(11)14-6-10-8(12)13-4/h5-6H2,1-4H3,(H,10,12)
InChIKeyMJPWFZFMRDGTJC-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.28
Rot. Bonds4

About (methoxycarbonylamino)methyl 2,2-dimethylbutanoate

(methoxycarbonylamino)methyl 2,2-dimethylbutanoate (PubChem CID 18723727) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is (methoxycarbonylamino)methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(methoxycarbonylamino)methyl 2,2-dimethylbutanoate
PubChem CID18723727
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name(methoxycarbonylamino)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCNC(=O)OC
InChIInChI=1S/C9H17NO4/c1-5-9(2,3)7(11)14-6-10-8(12)13-4/h5-6H2,1-4H3,(H,10,12)
InChIKeyMJPWFZFMRDGTJC-UHFFFAOYSA-N
XLogP1.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.28
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 (methoxycarbonylamino)methyl 2,2-dimethylbutanoate?
The IUPAC name of (methoxycarbonylamino)methyl 2,2-dimethylbutanoate (CID 18723727) is (methoxycarbonylamino)methyl 2,2-dimethylbutanoate.
What is the SMILES notation for (methoxycarbonylamino)methyl 2,2-dimethylbutanoate?
The canonical SMILES for (methoxycarbonylamino)methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCNC(=O)OC.
What is the InChIKey of (methoxycarbonylamino)methyl 2,2-dimethylbutanoate?
The InChIKey is MJPWFZFMRDGTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-5-9(2,3)7(11)14-6-10-8(12)13-4/h5-6H2,1-4H3,(H,10,12).
What are the key properties of (methoxycarbonylamino)methyl 2,2-dimethylbutanoate?
(methoxycarbonylamino)methyl 2,2-dimethylbutanoate has a molecular weight of 203.24 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (methoxycarbonylamino)methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 18723727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).