(4S)-3-[6-[(4S)-2-imino-4-methyl-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one

C19H28N4O3 — CID 171624782

IUPAC(4S)-3-[6-[(4S)-2-imino-4-methyl-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one
SMILES[H]/N=C1\C[C@](C)(COC(C)(C)C)CN1c1cccc(N2C(=O)OC[C@@H]2C)n1
InChIInChI=1S/C19H28N4O3/c1-13-10-25-17(24)23(13)16-8-6-7-15(21-16)22-11-19(5,9-14(22)20)12-26-18(2,3)4/h6-8,13,20H,9-12H2,1-5H3/b20-14+/t13-,19-/m0/s1
InChIKeyHBCBNJIWAJXHAZ-MCNAYPQTSA-N
MW360.46 g/mol
LogP3.44
Rot. Bonds4

About (4S)-3-[6-[(4S)-2-imino-4-methyl-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one

(4S)-3-[6-[(4S)-2-imino-4-methyl-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 171624782) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is (4S)-3-[6-[(4S)-2-imino-4-methyl-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[6-[(4S)-2-imino-4-methyl-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID171624782
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name(4S)-3-[6-[(4S)-2-imino-4-methyl-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one
SMILES[H]/N=C1\C[C@](C)(COC(C)(C)C)CN1c1cccc(N2C(=O)OC[C@@H]2C)n1
InChIInChI=1S/C19H28N4O3/c1-13-10-25-17(24)23(13)16-8-6-7-15(21-16)22-11-19(5,9-14(22)20)12-26-18(2,3)4/h6-8,13,20H,9-12H2,1-5H3/b20-14+/t13-,19-/m0/s1
InChIKeyHBCBNJIWAJXHAZ-MCNAYPQTSA-N
XLogP3.44
TPSA78.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[6-[(4S)-2-imino-4-methyl-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[6-[(4S)-2-imino-4-methyl-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one (CID 171624782) is (4S)-3-[6-[(4S)-2-imino-4-methyl-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[6-[(4S)-2-imino-4-methyl-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[6-[(4S)-2-imino-4-methyl-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one is [H]/N=C1\C[C@](C)(COC(C)(C)C)CN1c1cccc(N2C(=O)OC[C@@H]2C)n1.
What is the InChIKey of (4S)-3-[6-[(4S)-2-imino-4-methyl-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is HBCBNJIWAJXHAZ-MCNAYPQTSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-13-10-25-17(24)23(13)16-8-6-7-15(21-16)22-11-19(5,9-14(22)20)12-26-18(2,3)4/h6-8,13,20H,9-12H2,1-5H3/b20-14+/t13-,19-/m0/s1.
What are the key properties of (4S)-3-[6-[(4S)-2-imino-4-methyl-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one?
(4S)-3-[6-[(4S)-2-imino-4-methyl-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 360.46 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[6-[(4S)-2-imino-4-methyl-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 171624782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).