(5S)-5-(aminomethyl)-3-(3-chloro-4-isocyanophenyl)-1,3-oxazolidin-2-one

C11H10ClN3O2 — CID 59411206

IUPAC(5S)-5-(aminomethyl)-3-(3-chloro-4-isocyanophenyl)-1,3-oxazolidin-2-one
SMILES[C-]#[N+]c1ccc(N2C[C@H](CN)OC2=O)cc1Cl
InChIInChI=1S/C11H10ClN3O2/c1-14-10-3-2-7(4-9(10)12)15-6-8(5-13)17-11(15)16/h2-4,8H,5-6,13H2/t8-/m0/s1
InChIKeyCXBGXNFIJUOJLB-QMMMGPOBSA-N
MW251.67 g/mol
LogP2.17
Rot. Bonds2

About (5S)-5-(aminomethyl)-3-(3-chloro-4-isocyanophenyl)-1,3-oxazolidin-2-one

(5S)-5-(aminomethyl)-3-(3-chloro-4-isocyanophenyl)-1,3-oxazolidin-2-one (PubChem CID 59411206) has the molecular formula C11H10ClN3O2 and a molecular weight of 251.67 g/mol. Its IUPAC name is (5S)-5-(aminomethyl)-3-(3-chloro-4-isocyanophenyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-5-(aminomethyl)-3-(3-chloro-4-isocyanophenyl)-1,3-oxazolidin-2-one
PubChem CID59411206
Molecular FormulaC11H10ClN3O2
Molecular Weight251.67 g/mol
Exact Mass251.05
IUPAC Name(5S)-5-(aminomethyl)-3-(3-chloro-4-isocyanophenyl)-1,3-oxazolidin-2-one
SMILES[C-]#[N+]c1ccc(N2C[C@H](CN)OC2=O)cc1Cl
InChIInChI=1S/C11H10ClN3O2/c1-14-10-3-2-7(4-9(10)12)15-6-8(5-13)17-11(15)16/h2-4,8H,5-6,13H2/t8-/m0/s1
InChIKeyCXBGXNFIJUOJLB-QMMMGPOBSA-N
XLogP2.17
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-(aminomethyl)-3-(3,4-dichlorophenyl)-1,3-oxazolidin-2-one
CID 42281775
3-(4-amino-3-fluorophenyl)-5-(aminomethyl)-1,3-oxazolidin-2-one
CID 77423554
(5S)-5-(chloromethyl)-3-(3,4-dichlorophenyl)-1,3-oxazolidin-2-one
CID 51893633
(5S)-5-(aminomethyl)-3-(4-hydroxyphenyl)-1,3-oxazolidin-2-one
CID 115056869
(5S)-5-(aminomethyl)-3-[3-chloro-4-(1-ethyl-4,5-dihydroimidazol-2-yl)phenyl]-1,3-oxazolidin-2-one
CID 67539302
5-(bromomethyl)-3-(3,4-dichlorophenyl)-1,3-oxazolidin-2-one
CID 104673307
(5S)-5-(aminomethyl)-3-(4-bromo-3-fluorophenyl)-1,3-oxazolidin-2-one
CID 44607680
(5S)-5-(aminomethyl)-3-[4-[4-(2-chlorophenyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 142669210
5-(aminomethyl)-3-(4-fluorophenyl)-1,3-oxazolidin-2-one;hydrochloride
CID 71779050
(5R)-5-(aminomethyl)-3-(4-ethynylphenyl)-1,3-oxazolidin-2-one
CID 129499040
4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]benzenesulfonamide
CID 93181902
4-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]benzamide
CID 175803957

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(aminomethyl)-3-(3-chloro-4-isocyanophenyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-5-(aminomethyl)-3-(3-chloro-4-isocyanophenyl)-1,3-oxazolidin-2-one (CID 59411206) is (5S)-5-(aminomethyl)-3-(3-chloro-4-isocyanophenyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-5-(aminomethyl)-3-(3-chloro-4-isocyanophenyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-5-(aminomethyl)-3-(3-chloro-4-isocyanophenyl)-1,3-oxazolidin-2-one is [C-]#[N+]c1ccc(N2C[C@H](CN)OC2=O)cc1Cl.
What is the InChIKey of (5S)-5-(aminomethyl)-3-(3-chloro-4-isocyanophenyl)-1,3-oxazolidin-2-one?
The InChIKey is CXBGXNFIJUOJLB-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H10ClN3O2/c1-14-10-3-2-7(4-9(10)12)15-6-8(5-13)17-11(15)16/h2-4,8H,5-6,13H2/t8-/m0/s1.
What are the key properties of (5S)-5-(aminomethyl)-3-(3-chloro-4-isocyanophenyl)-1,3-oxazolidin-2-one?
(5S)-5-(aminomethyl)-3-(3-chloro-4-isocyanophenyl)-1,3-oxazolidin-2-one has a molecular weight of 251.67 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(aminomethyl)-3-(3-chloro-4-isocyanophenyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 59411206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).