methyl 3-cyclopropyl-2-methyl-2-(phenylmethoxycarbonylamino)propanoate

C16H21NO4 — CID 85205760

IUPACmethyl 3-cyclopropyl-2-methyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(C)(CC1CC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO4/c1-16(14(18)20-2,10-12-8-9-12)17-15(19)21-11-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,17,19)
InChIKeyBZVUQPWJDKIELS-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.64
Rot. Bonds6

About methyl 3-cyclopropyl-2-methyl-2-(phenylmethoxycarbonylamino)propanoate

methyl 3-cyclopropyl-2-methyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 85205760) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 3-cyclopropyl-2-methyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-cyclopropyl-2-methyl-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID85205760
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl 3-cyclopropyl-2-methyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(C)(CC1CC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO4/c1-16(14(18)20-2,10-12-8-9-12)17-15(19)21-11-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,17,19)
InChIKeyBZVUQPWJDKIELS-UHFFFAOYSA-N
XLogP2.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopropyl-2-methyl-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl 3-cyclopropyl-2-methyl-2-(phenylmethoxycarbonylamino)propanoate (CID 85205760) is methyl 3-cyclopropyl-2-methyl-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl 3-cyclopropyl-2-methyl-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl 3-cyclopropyl-2-methyl-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)C(C)(CC1CC1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 3-cyclopropyl-2-methyl-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is BZVUQPWJDKIELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(14(18)20-2,10-12-8-9-12)17-15(19)21-11-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,17,19).
What are the key properties of methyl 3-cyclopropyl-2-methyl-2-(phenylmethoxycarbonylamino)propanoate?
methyl 3-cyclopropyl-2-methyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 291.35 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopropyl-2-methyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 85205760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).